# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1427568'
_audit_update_record             
;
2015-09-25 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 1'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H22 Fe2 O4 P2 S3'
_chemical_formula_weight         500.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   c2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.214(9)
_cell_length_b                   10.277(5)
_cell_length_c                   12.324(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.177(6)
_cell_angle_gamma                90.00
_cell_volume                     2145.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2732
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.21

_exptl_crystal_description       block
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_T_max  0.8402
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5618
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1893
_reflns_number_gt                1655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0446P)²+2.2880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1893
_refine_ls_number_parameters     142
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.43003(2) 0.16959(4) 0.19240(3) 0.04735(18) Uani 1 1 d . . .
S1 S 0.46503(5) 0.06903(8) 0.35572(6) 0.0509(2) Uani 1 1 d . . .
S2 S 0.45008(13) -0.17890(17) 0.21542(16) 0.0709(5) Uani 0.50 1 d P . .
P1 P 0.35533(6) 0.30687(10) 0.26981(8) 0.0701(3) Uani 1 1 d D . .
O1 O 0.3009(2) 0.0193(3) 0.0690(3) 0.1104(11) Uani 1 1 d . A .
O2 O 0.4329(2) 0.3663(3) 0.0250(2) 0.1080(11) Uani 1 1 d . A .
C1 C 0.3515(2) 0.0773(4) 0.1204(3) 0.0663(9) Uani 1 1 d . . .
C2 C 0.4331(2) 0.2886(4) 0.0917(3) 0.0648(9) Uani 1 1 d . . .
C3 C 0.3847(7) 0.4797(7) 0.2597(9) 0.092(3) Uani 0.50 1 d PDU A 1
H3A H 0.3790 0.5041 0.1835 0.138 Uiso 0.50 1 calc PR A 1
H3B H 0.4388 0.4904 0.2946 0.138 Uiso 0.50 1 calc PR A 1
H3C H 0.3516 0.5340 0.2956 0.138 Uiso 0.50 1 calc PR A 1
C4 C 0.2535(5) 0.3117(14) 0.2077(9) 0.097(4) Uani 0.50 1 d PDU A 1
H4A H 0.2306 0.3920 0.2264 0.146 Uiso 0.50 1 calc PR A 1
H4B H 0.2263 0.2400 0.2341 0.146 Uiso 0.50 1 calc PR A 1
H4C H 0.2487 0.3057 0.1290 0.146 Uiso 0.50 1 calc PR A 1
C5 C 0.3559(6) 0.2996(10) 0.4186(5) 0.090(3) Uani 0.50 1 d PDU A 1
H5A H 0.3212 0.3651 0.4385 0.135 Uiso 0.50 1 calc PR A 1
H5B H 0.4085 0.3148 0.4577 0.135 Uiso 0.50 1 calc PR A 1
H5C H 0.3384 0.2153 0.4376 0.135 Uiso 0.50 1 calc PR A 1
C3' C 0.3925(10) 0.4647(11) 0.3125(12) 0.151(7) Uani 0.50 1 d PDU A 2
H3'A H 0.4221 0.4985 0.2596 0.227 Uiso 0.50 1 calc PR A 2
H3'B H 0.4262 0.4584 0.3832 0.227 Uiso 0.50 1 calc PR A 2
H3'C H 0.3493 0.5220 0.3176 0.227 Uiso 0.50 1 calc PR A 2
C4' C 0.2655(6) 0.3483(16) 0.1720(10) 0.119(5) Uani 0.50 1 d PDU A 2
H4'A H 0.2334 0.2720 0.1560 0.179 Uiso 0.50 1 calc PR A 2
H4'B H 0.2797 0.3809 0.1051 0.179 Uiso 0.50 1 calc PR A 2
H4'C H 0.2366 0.4137 0.2036 0.179 Uiso 0.50 1 calc PR A 2
C5' C 0.3145(7) 0.2441(13) 0.3861(9) 0.141(5) Uani 0.50 1 d PDU A 2
H5'A H 0.3072 0.3145 0.4345 0.211 Uiso 0.50 1 calc PR A 2
H5'B H 0.3503 0.1815 0.4255 0.211 Uiso 0.50 1 calc PR A 2
H5'C H 0.2646 0.2033 0.3596 0.211 Uiso 0.50 1 calc PR A 2
C6 C 0.4683(2) -0.1083(3) 0.3429(3) 0.0660(9) Uani 1 1 d . . .
H6A H 0.4517 -0.1583 0.4026 0.079 Uiso 1 1 d R . .
H6B H 0.5218 -0.1274 0.3850 0.079 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.750(4) . ?
Fe1 C1 1.758(4) . ?
Fe1 P1 2.2333(12) . ?
Fe1 S1 2.2481(12) . ?
Fe1 S1 2.2498(12) 2_655 ?
Fe1 Fe1 2.5710(14) 2_655 ?
S1 C6 1.831(4) . ?
S1 Fe1 2.2498(12) 2_655 ?
S2 C6 1.709(4) . ?
S2 S2 1.778(4) 2_655 ?
S2 C6 1.836(4) 2_655 ?
P1 C4 1.786(7) . ?
P1 C3' 1.789(8) . ?
P1 C5' 1.822(7) . ?
P1 C5 1.834(6) . ?
P1 C4' 1.835(8) . ?
P1 C3 1.857(7) . ?
O1 C1 1.148(4) . ?
O2 C2 1.146(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C6 S2 1.836(4) 2_655 ?
C6 H6A 0.9801 . ?
C6 H6B 0.9927 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 97.81(17) . . ?
C2 Fe1 P1 87.31(13) . . ?
C1 Fe1 P1 96.15(13) . . ?
C2 Fe1 S1 156.86(13) . . ?
C1 Fe1 S1 105.32(12) . . ?
P1 Fe1 S1 89.50(5) . . ?
C2 Fe1 S1 90.47(12) . 2_655 ?
C1 Fe1 S1 101.58(13) . 2_655 ?
P1 Fe1 S1 162.28(4) . 2_655 ?
S1 Fe1 S1 85.65(4) . 2_655 ?
C2 Fe1 Fe1 104.44(13) . 2_655 ?
C1 Fe1 Fe1 147.19(13) . 2_655 ?
P1 Fe1 Fe1 108.55(4) . 2_655 ?
S1 Fe1 Fe1 55.17(3) . 2_655 ?
S1 Fe1 Fe1 55.11(4) 2_655 2_655 ?
C6 S1 Fe1 112.83(11) . . ?
C6 S1 Fe1 113.32(12) . 2_655 ?
Fe1 S1 Fe1 69.72(4) . 2_655 ?
C6 S2 S2 63.52(17) . 2_655 ?
C6 S2 C6 99.4(2) . 2_655 ?
S2 S2 C6 56.39(16) 2_655 2_655 ?
C4 P1 C3' 112.0(8) . . ?
C4 P1 C5' 82.0(6) . . ?
C3' P1 C5' 104.9(5) . . ?
C4 P1 C5 105.2(4) . . ?
C3' P1 C5 78.7(6) . . ?
C5' P1 C5 30.0(5) . . ?
C4 P1 C4' 20.3(6) . . ?
C3' P1 C4' 101.5(5) . . ?
C5' P1 C4' 101.7(5) . . ?
C5 P1 C4' 121.5(6) . . ?
C4 P1 C3 101.7(5) . . ?
C3' P1 C3 20.7(6) . . ?
C5' P1 C3 122.6(6) . . ?
C5 P1 C3 98.8(4) . . ?
C4' P1 C3 86.6(7) . . ?
C4 P1 Fe1 115.5(5) . . ?
C3' P1 Fe1 119.7(6) . . ?
C5' P1 Fe1 116.3(4) . . ?
C5 P1 Fe1 120.0(3) . . ?
C4' P1 Fe1 110.3(5) . . ?
C3 P1 Fe1 113.0(4) . . ?
O1 C1 Fe1 176.9(3) . . ?
O2 C2 Fe1 178.2(4) . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
P1 C3' H3'A 109.5 . . ?
P1 C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
P1 C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
P1 C4' H4'A 109.5 . . ?
P1 C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
P1 C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
P1 C5' H5'A 109.5 . . ?
P1 C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
P1 C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
S2 C6 S1 119.9(2) . . ?
S2 C6 S2 60.09(17) . 2_655 ?
S1 C6 S2 117.7(2) . 2_655 ?
S2 C6 H6A 115.9 . . ?
S1 C6 H6A 116.0 . . ?
S2 C6 H6A 115.6 2_655 . ?
S2 C6 H6B 113.6 . . ?
S1 C6 H6B 101.0 . . ?
S2 C6 H6B 54.9 2_655 . ?
H6A C6 H6B 82.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Fe1 S1 C6 -138.8(3) . . . . ?
C1 Fe1 S1 C6 42.98(19) . . . . ?
P1 Fe1 S1 C6 139.22(14) . . . . ?
S1 Fe1 S1 C6 -57.84(13) 2_655 . . . ?
Fe1 Fe1 S1 C6 -107.60(13) 2_655 . . . ?
C2 Fe1 S1 Fe1 -31.2(3) . . . 2_655 ?
C1 Fe1 S1 Fe1 150.59(13) . . . 2_655 ?
P1 Fe1 S1 Fe1 -113.18(5) . . . 2_655 ?
S1 Fe1 S1 Fe1 49.76(4) 2_655 . . 2_655 ?
C2 Fe1 P1 C4 80.2(5) . . . . ?
C1 Fe1 P1 C4 -17.4(5) . . . . ?
S1 Fe1 P1 C4 -122.7(5) . . . . ?
S1 Fe1 P1 C4 163.3(5) 2_655 . . . ?
Fe1 Fe1 P1 C4 -175.5(4) 2_655 . . . ?
C2 Fe1 P1 C3' -58.3(6) . . . . ?
C1 Fe1 P1 C3' -155.9(6) . . . . ?
S1 Fe1 P1 C3' 98.8(6) . . . . ?
S1 Fe1 P1 C3' 24.8(6) 2_655 . . . ?
Fe1 Fe1 P1 C3' 46.0(6) 2_655 . . . ?
C2 Fe1 P1 C5' 173.9(5) . . . . ?
C1 Fe1 P1 C5' 76.3(5) . . . . ?
S1 Fe1 P1 C5' -29.0(5) . . . . ?
S1 Fe1 P1 C5' -103.0(5) 2_655 . . . ?
Fe1 Fe1 P1 C5' -81.8(5) 2_655 . . . ?
C2 Fe1 P1 C5 -152.2(4) . . . . ?
C1 Fe1 P1 C5 110.2(4) . . . . ?
S1 Fe1 P1 C5 4.8(4) . . . . ?
S1 Fe1 P1 C5 -69.1(4) 2_655 . . . ?
Fe1 Fe1 P1 C5 -47.9(4) 2_655 . . . ?
C2 Fe1 P1 C4' 58.8(5) . . . . ?
C1 Fe1 P1 C4' -38.8(5) . . . . ?
S1 Fe1 P1 C4' -144.1(5) . . . . ?
S1 Fe1 P1 C4' 141.9(5) 2_655 . . . ?
Fe1 Fe1 P1 C4' 163.1(5) 2_655 . . . ?
C2 Fe1 P1 C3 -36.3(4) . . . . ?
C1 Fe1 P1 C3 -133.9(4) . . . . ?
S1 Fe1 P1 C3 120.7(4) . . . . ?
S1 Fe1 P1 C3 46.8(4) 2_655 . . . ?
Fe1 Fe1 P1 C3 68.0(4) 2_655 . . . ?
C2 Fe1 C1 O1 22(7) . . . . ?
P1 Fe1 C1 O1 110(7) . . . . ?
S1 Fe1 C1 O1 -159(7) . . . . ?
S1 Fe1 C1 O1 -70(7) 2_655 . . . ?
Fe1 Fe1 C1 O1 -111(7) 2_655 . . . ?
C1 Fe1 C2 O2 35(11) . . . . ?
P1 Fe1 C2 O2 -61(11) . . . . ?
S1 Fe1 C2 O2 -143(11) . . . . ?
S1 Fe1 C2 O2 137(11) 2_655 . . . ?
Fe1 Fe1 C2 O2 -169(11) 2_655 . . . ?
S2 S2 C6 S1 106.7(2) 2_655 . . . ?
C6 S2 C6 S1 61.9(2) 2_655 . . . ?
C6 S2 C6 S2 -44.8(2) 2_655 . . 2_655 ?
Fe1 S1 C6 S2 2.8(3) . . . . ?
Fe1 S1 C6 S2 -74.0(3) 2_655 . . . ?
Fe1 S1 C6 S2 72.4(2) . . . 2_655 ?
Fe1 S1 C6 S2 -4.4(2) 2_655 . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.055
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1427569'
_audit_update_record             
;
2015-09-25 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H23 Cl Fe2 O8 P2 S3'
_chemical_formula_weight         600.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1779(5)
_cell_length_b                   8.7547(3)
_cell_length_c                   20.2242(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3770(10)
_cell_angle_gamma                90.00
_cell_volume                     2269.93(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6860
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7321
_exptl_absorpt_correction_T_max  0.7690
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12755
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4001
_reflns_number_gt                3570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0265P)²+1.1533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4001
_refine_ls_number_parameters     259
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.29171(3) 0.87982(4) -0.038440(16) 0.01028(9) Uani 1 1 d . . .
H1' H 0.2620 0.7407 0.0072 0.015 Uiso 1 1 d R . .
Fe2 Fe 0.21604(3) 0.82914(4) 0.066166(15) 0.00902(9) Uani 1 1 d . . .
Cl1 Cl 0.51564(5) 0.21609(7) 0.26194(3) 0.01992(15) Uani 1 1 d . . .
P1 P 0.21009(5) 0.73061(7) -0.12575(3) 0.01332(14) Uani 1 1 d . . .
P2 P 0.32377(5) 0.68534(7) 0.14388(3) 0.01118(14) Uani 1 1 d . . .
S1 S 0.13368(5) 0.96297(6) -0.02754(3) 0.01177(13) Uani 1 1 d . . .
S2 S 0.25016(5) 1.27346(7) 0.00395(3) 0.01731(15) Uani 1 1 d . . .
S3 S 0.35607(5) 0.98009(6) 0.06751(3) 0.01138(13) Uani 1 1 d . . .
O1 O 0.48561(15) 0.7140(2) -0.03213(9) 0.0253(4) Uani 1 1 d . . .
O2 O 0.34013(16) 1.1141(2) -0.12988(9) 0.0273(5) Uani 1 1 d . . .
O3 O 0.06179(14) 0.58498(19) 0.05374(8) 0.0196(4) Uani 1 1 d . . .
O4 O 0.12942(15) 1.0069(2) 0.16159(9) 0.0240(4) Uani 1 1 d . . .
O5 O 0.51745(19) 0.3463(3) 0.22142(14) 0.0601(8) Uani 1 1 d U . .
O6 O 0.56165(18) 0.0887(2) 0.23559(11) 0.0434(6) Uani 1 1 d U . .
O7 O 0.5730(3) 0.2445(3) 0.32864(12) 0.0732(9) Uani 1 1 d U . .
O8 O 0.40916(19) 0.1815(2) 0.26086(14) 0.0510(7) Uani 1 1 d U . .
C1 C 0.1302(2) 1.1688(3) -0.01269(13) 0.0168(5) Uani 1 1 d . . .
H1A H 0.0831 1.2151 -0.0530 0.020 Uiso 1 1 calc R . .
H1B H 0.0977 1.1849 0.0263 0.020 Uiso 1 1 calc R . .
C2 C 0.3190(2) 1.1786(3) 0.07894(12) 0.0147(5) Uani 1 1 d . . .
H2A H 0.2752 1.1803 0.1126 0.018 Uiso 1 1 calc R . .
H2B H 0.3831 1.2375 0.0984 0.018 Uiso 1 1 calc R . .
C3 C 0.2835(2) 0.5652(3) -0.14206(14) 0.0276(6) Uani 1 1 d . . .
H3A H 0.2390 0.5007 -0.1766 0.041 Uiso 1 1 calc R . .
H3B H 0.3068 0.5066 -0.1000 0.041 Uiso 1 1 calc R . .
H3C H 0.3443 0.5989 -0.1584 0.041 Uiso 1 1 calc R . .
C4 C 0.1759(2) 0.8265(3) -0.20700(13) 0.0294(7) Uani 1 1 d . . .
H4A H 0.1389 0.7552 -0.2417 0.044 Uiso 1 1 calc R . .
H4B H 0.2394 0.8624 -0.2194 0.044 Uiso 1 1 calc R . .
H4C H 0.1307 0.9139 -0.2040 0.044 Uiso 1 1 calc R . .
C5 C 0.0892(2) 0.6454(3) -0.11592(13) 0.0235(6) Uani 1 1 d . . .
H5A H 0.0409 0.7260 -0.1093 0.035 Uiso 1 1 calc R . .
H5B H 0.1034 0.5774 -0.0763 0.035 Uiso 1 1 calc R . .
H5C H 0.0579 0.5865 -0.1568 0.035 Uiso 1 1 calc R . .
C6 C 0.4399(2) 0.6214(3) 0.11863(13) 0.0214(6) Uani 1 1 d . . .
H6A H 0.4840 0.5634 0.1559 0.032 Uiso 1 1 calc R . .
H6B H 0.4786 0.7102 0.1080 0.032 Uiso 1 1 calc R . .
H6C H 0.4200 0.5562 0.0783 0.032 Uiso 1 1 calc R . .
C7 C 0.2683(2) 0.5112(3) 0.16857(12) 0.0144(5) Uani 1 1 d . . .
H7A H 0.3223 0.4542 0.2006 0.022 Uiso 1 1 calc R . .
H7B H 0.2414 0.4485 0.1282 0.022 Uiso 1 1 calc R . .
H7C H 0.2113 0.5365 0.1903 0.022 Uiso 1 1 calc R . .
C8 C 0.3731(2) 0.7812(3) 0.22415(12) 0.0229(6) Uani 1 1 d . . .
H8A H 0.3153 0.8015 0.2460 0.034 Uiso 1 1 calc R . .
H8B H 0.4056 0.8780 0.2162 0.034 Uiso 1 1 calc R . .
H8C H 0.4249 0.7162 0.2538 0.034 Uiso 1 1 calc R . .
C9 C 0.4106(2) 0.7806(3) -0.03465(12) 0.0156(5) Uani 1 1 d . . .
C10 C 0.3206(2) 1.0264(3) -0.09347(12) 0.0169(5) Uani 1 1 d . . .
C11 C 0.12028(19) 0.6823(3) 0.05667(11) 0.0121(5) Uani 1 1 d . . .
C12 C 0.16406(19) 0.9333(3) 0.12587(11) 0.0131(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C9 1.777(3) . ?
Fe1 C10 1.796(2) . ?
Fe1 P1 2.2588(7) . ?
Fe1 S1 2.2645(7) . ?
Fe1 S3 2.2892(6) . ?
Fe1 Fe2 2.5774(4) . ?
Fe1 H1' 1.6297 . ?
Fe2 C12 1.773(2) . ?
Fe2 C11 1.780(3) . ?
Fe2 P2 2.2446(7) . ?
Fe2 S3 2.2647(7) . ?
Fe2 S1 2.2783(6) . ?
Fe2 H1' 1.6502 . ?
Cl1 O7 1.408(2) . ?
Cl1 O5 1.408(2) . ?
Cl1 O6 1.430(2) . ?
Cl1 O8 1.431(2) . ?
P1 C4 1.807(3) . ?
P1 C5 1.812(3) . ?
P1 C3 1.813(3) . ?
P2 C8 1.810(2) . ?
P2 C7 1.810(2) . ?
P2 C6 1.810(2) . ?
S1 C1 1.829(2) . ?
S2 C2 1.782(2) . ?
S2 C1 1.791(3) . ?
S3 C2 1.835(2) . ?
O1 C9 1.139(3) . ?
O2 C10 1.134(3) . ?
O3 C11 1.141(3) . ?
O4 C12 1.139(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Fe1 C10 93.72(11) . . ?
C9 Fe1 P1 90.37(8) . . ?
C10 Fe1 P1 93.42(8) . . ?
C9 Fe1 S1 166.95(8) . . ?
C10 Fe1 S1 99.33(8) . . ?
P1 Fe1 S1 88.83(2) . . ?
C9 Fe1 S3 90.87(8) . . ?
C10 Fe1 S3 102.73(8) . . ?
P1 Fe1 S3 163.69(3) . . ?
S1 Fe1 S3 86.31(2) . . ?
C9 Fe1 Fe2 112.64(7) . . ?
C10 Fe1 Fe2 144.02(8) . . ?
P1 Fe1 Fe2 109.72(2) . . ?
S1 Fe1 Fe2 55.687(17) . . ?
S3 Fe1 Fe2 55.083(17) . . ?
C9 Fe1 H1' 86.3 . . ?
C10 Fe1 H1' 176.4 . . ?
P1 Fe1 H1' 82.9 . . ?
S1 Fe1 H1' 80.7 . . ?
S3 Fe1 H1' 80.9 . . ?
Fe2 Fe1 H1' 38.5 . . ?
C12 Fe2 C11 93.96(10) . . ?
C12 Fe2 P2 95.34(8) . . ?
C11 Fe2 P2 89.33(8) . . ?
C12 Fe2 S3 97.69(8) . . ?
C11 Fe2 S3 167.92(7) . . ?
P2 Fe2 S3 86.40(2) . . ?
C12 Fe2 S1 96.73(8) . . ?
C11 Fe2 S1 95.29(8) . . ?
P2 Fe2 S1 166.74(3) . . ?
S3 Fe2 S1 86.56(2) . . ?
C12 Fe2 Fe1 138.98(7) . . ?
C11 Fe2 Fe1 115.78(7) . . ?
P2 Fe2 Fe1 111.66(2) . . ?
S3 Fe2 Fe1 55.980(17) . . ?
S1 Fe2 Fe1 55.182(17) . . ?
C12 Fe2 H1' 176.5 . . ?
C11 Fe2 H1' 87.3 . . ?
P2 Fe2 H1' 88.0 . . ?
S3 Fe2 H1' 81.3 . . ?
S1 Fe2 H1' 79.9 . . ?
Fe1 Fe2 H1' 37.9 . . ?
O7 Cl1 O5 109.68(18) . . ?
O7 Cl1 O6 108.35(16) . . ?
O5 Cl1 O6 110.42(15) . . ?
O7 Cl1 O8 111.09(18) . . ?
O5 Cl1 O8 108.15(15) . . ?
O6 Cl1 O8 109.15(14) . . ?
C4 P1 C5 104.49(14) . . ?
C4 P1 C3 103.70(14) . . ?
C5 P1 C3 102.15(13) . . ?
C4 P1 Fe1 114.57(10) . . ?
C5 P1 Fe1 115.11(8) . . ?
C3 P1 Fe1 115.25(10) . . ?
C8 P2 C7 103.14(11) . . ?
C8 P2 C6 104.19(13) . . ?
C7 P2 C6 103.82(12) . . ?
C8 P2 Fe2 113.92(9) . . ?
C7 P2 Fe2 115.81(9) . . ?
C6 P2 Fe2 114.51(9) . . ?
C1 S1 Fe1 113.05(9) . . ?
C1 S1 Fe2 113.28(8) . . ?
Fe1 S1 Fe2 69.13(2) . . ?
C2 S2 C1 100.09(12) . . ?
C2 S3 Fe2 108.33(9) . . ?
C2 S3 Fe1 115.43(8) . . ?
Fe2 S3 Fe1 68.94(2) . . ?
S2 C1 S1 118.69(14) . . ?
S2 C1 H1A 107.6 . . ?
S1 C1 H1A 107.6 . . ?
S2 C1 H1B 107.6 . . ?
S1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.1 . . ?
S2 C2 S3 115.60(13) . . ?
S2 C2 H2A 108.4 . . ?
S3 C2 H2A 108.4 . . ?
S2 C2 H2B 108.4 . . ?
S3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 C7 H7A 109.5 . . ?
P2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C8 H8A 109.5 . . ?
P2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 Fe1 178.4(2) . . ?
O2 C10 Fe1 177.0(2) . . ?
O3 C11 Fe2 176.4(2) . . ?
O4 C12 Fe2 176.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 Fe1 Fe2 C12 132.26(15) . . . . ?
C10 Fe1 Fe2 C12 -1.72(19) . . . . ?
P1 Fe1 Fe2 C12 -128.70(13) . . . . ?
S1 Fe1 Fe2 C12 -54.42(13) . . . . ?
S3 Fe1 Fe2 C12 58.00(13) . . . . ?
C9 Fe1 Fe2 C11 -95.52(12) . . . . ?
C10 Fe1 Fe2 C11 130.50(17) . . . . ?
P1 Fe1 Fe2 C11 3.52(9) . . . . ?
S1 Fe1 Fe2 C11 77.80(9) . . . . ?
S3 Fe1 Fe2 C11 -169.78(9) . . . . ?
C9 Fe1 Fe2 P2 4.72(9) . . . . ?
C10 Fe1 Fe2 P2 -129.26(15) . . . . ?
P1 Fe1 Fe2 P2 103.76(3) . . . . ?
S1 Fe1 Fe2 P2 178.05(3) . . . . ?
S3 Fe1 Fe2 P2 -69.54(3) . . . . ?
C9 Fe1 Fe2 S3 74.26(9) . . . . ?
C10 Fe1 Fe2 S3 -59.72(14) . . . . ?
P1 Fe1 Fe2 S3 173.30(3) . . . . ?
S1 Fe1 Fe2 S3 -112.41(3) . . . . ?
C9 Fe1 Fe2 S1 -173.32(9) . . . . ?
C10 Fe1 Fe2 S1 52.69(14) . . . . ?
P1 Fe1 Fe2 S1 -74.29(3) . . . . ?
S3 Fe1 Fe2 S1 112.41(3) . . . . ?
C9 Fe1 P1 C4 -108.97(14) . . . . ?
C10 Fe1 P1 C4 -15.22(14) . . . . ?
S1 Fe1 P1 C4 84.06(12) . . . . ?
S3 Fe1 P1 C4 156.66(14) . . . . ?
Fe2 Fe1 P1 C4 136.74(11) . . . . ?
C9 Fe1 P1 C5 129.83(13) . . . . ?
C10 Fe1 P1 C5 -136.42(13) . . . . ?
S1 Fe1 P1 C5 -37.14(11) . . . . ?
S3 Fe1 P1 C5 35.46(15) . . . . ?
Fe2 Fe1 P1 C5 15.54(11) . . . . ?
C9 Fe1 P1 C3 11.27(13) . . . . ?
C10 Fe1 P1 C3 105.02(13) . . . . ?
S1 Fe1 P1 C3 -155.70(11) . . . . ?
S3 Fe1 P1 C3 -83.10(14) . . . . ?
Fe2 Fe1 P1 C3 -103.02(11) . . . . ?
C12 Fe2 P2 C8 -31.90(13) . . . . ?
C11 Fe2 P2 C8 -125.81(12) . . . . ?
S3 Fe2 P2 C8 65.50(11) . . . . ?
S1 Fe2 P2 C8 123.58(15) . . . . ?
Fe1 Fe2 P2 C8 116.58(10) . . . . ?
C12 Fe2 P2 C7 87.49(11) . . . . ?
C11 Fe2 P2 C7 -6.42(11) . . . . ?
S3 Fe2 P2 C7 -175.11(9) . . . . ?
S1 Fe2 P2 C7 -117.02(14) . . . . ?
Fe1 Fe2 P2 C7 -124.02(9) . . . . ?
C12 Fe2 P2 C6 -151.70(13) . . . . ?
C11 Fe2 P2 C6 114.39(12) . . . . ?
S3 Fe2 P2 C6 -54.30(10) . . . . ?
S1 Fe2 P2 C6 3.79(16) . . . . ?
Fe1 Fe2 P2 C6 -3.22(10) . . . . ?
C9 Fe1 S1 C1 135.7(4) . . . . ?
C10 Fe1 S1 C1 -44.43(12) . . . . ?
P1 Fe1 S1 C1 -137.70(9) . . . . ?
S3 Fe1 S1 C1 57.88(9) . . . . ?
Fe2 Fe1 S1 C1 107.31(9) . . . . ?
C9 Fe1 S1 Fe2 28.4(4) . . . . ?
C10 Fe1 S1 Fe2 -151.74(8) . . . . ?
P1 Fe1 S1 Fe2 114.99(2) . . . . ?
S3 Fe1 S1 Fe2 -49.43(2) . . . . ?
C12 Fe2 S1 C1 40.51(12) . . . . ?
C11 Fe2 S1 C1 135.13(12) . . . . ?
P2 Fe2 S1 C1 -114.91(14) . . . . ?
S3 Fe2 S1 C1 -56.84(9) . . . . ?
Fe1 Fe2 S1 C1 -106.98(9) . . . . ?
C12 Fe2 S1 Fe1 147.49(8) . . . . ?
C11 Fe2 S1 Fe1 -117.88(7) . . . . ?
P2 Fe2 S1 Fe1 -7.93(12) . . . . ?
S3 Fe2 S1 Fe1 50.14(2) . . . . ?
C12 Fe2 S3 C2 -34.90(11) . . . . ?
C11 Fe2 S3 C2 160.7(4) . . . . ?
P2 Fe2 S3 C2 -129.81(8) . . . . ?
S1 Fe2 S3 C2 61.44(8) . . . . ?
Fe1 Fe2 S3 C2 110.93(8) . . . . ?
C12 Fe2 S3 Fe1 -145.83(8) . . . . ?
C11 Fe2 S3 Fe1 49.7(4) . . . . ?
P2 Fe2 S3 Fe1 119.26(2) . . . . ?
S1 Fe2 S3 Fe1 -49.49(2) . . . . ?
C9 Fe1 S3 C2 141.72(12) . . . . ?
C10 Fe1 S3 C2 47.71(13) . . . . ?
P1 Fe1 S3 C2 -123.98(12) . . . . ?
S1 Fe1 S3 C2 -51.03(9) . . . . ?
Fe2 Fe1 S3 C2 -100.95(9) . . . . ?
C9 Fe1 S3 Fe2 -117.32(8) . . . . ?
C10 Fe1 S3 Fe2 148.66(9) . . . . ?
P1 Fe1 S3 Fe2 -23.03(10) . . . . ?
S1 Fe1 S3 Fe2 49.92(2) . . . . ?
C2 S2 C1 S1 -60.10(16) . . . . ?
Fe1 S1 C1 S2 -9.07(17) . . . . ?
Fe2 S1 C1 S2 67.14(15) . . . . ?
C1 S2 C2 S3 67.83(16) . . . . ?
Fe2 S3 C2 S2 -81.44(14) . . . . ?
Fe1 S3 C2 S2 -6.61(17) . . . . ?
C10 Fe1 C9 O1 -147(8) . . . . ?
P1 Fe1 C9 O1 -53(8) . . . . ?
S1 Fe1 C9 O1 33(8) . . . . ?
S3 Fe1 C9 O1 110(8) . . . . ?
Fe2 Fe1 C9 O1 58(8) . . . . ?
C9 Fe1 C10 O2 46(5) . . . . ?
P1 Fe1 C10 O2 -45(5) . . . . ?
S1 Fe1 C10 O2 -134(5) . . . . ?
S3 Fe1 C10 O2 138(5) . . . . ?
Fe2 Fe1 C10 O2 -176(5) . . . . ?
C12 Fe2 C11 O3 -79(3) . . . . ?
P2 Fe2 C11 O3 16(3) . . . . ?
S3 Fe2 C11 O3 86(3) . . . . ?
S1 Fe2 C11 O3 -176(100) . . . . ?
Fe1 Fe2 C11 O3 130(3) . . . . ?
C11 Fe2 C12 O4 -116(3) . . . . ?
P2 Fe2 C12 O4 154(3) . . . . ?
S3 Fe2 C12 O4 67(3) . . . . ?
S1 Fe2 C12 O4 -20(3) . . . . ?
Fe1 Fe2 C12 O4 22(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.069
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_50124e
_database_code_depnum_ccdc_archive 'CCDC 1427570'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H23 F6 Fe2 O4 P3 S3'
_chemical_formula_weight         646.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.742(3)
_cell_length_b                   8.9084(11)
_cell_length_c                   13.7249(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.040(2)
_cell_angle_gamma                90.00
_cell_volume                     2470.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3137
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.25

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.623011
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6507
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2190
_reflns_number_gt                1893
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0641P)²+4.2054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2190
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.05121(2) 0.15331(5) 0.71136(3) 0.0501(2) Uani 1 1 d . . .
S1 S 0.04669(5) 0.03633(11) 0.85525(7) 0.0658(3) Uani 1 1 d . . .
S2 S 0.01743(13) -0.2543(2) 0.7361(4) 0.0995(11) Uani 0.50 1 d P . .
P1 P 0.13280(5) 0.29892(12) 0.80004(8) 0.0610(3) Uani 1 1 d . . .
O1 O 0.14206(18) -0.0507(4) 0.6450(3) 0.1059(12) Uani 1 1 d . . .
O2 O 0.0381(2) 0.3544(5) 0.5409(3) 0.1176(15) Uani 1 1 d . . .
C1 C 0.1071(2) 0.0297(5) 0.6711(3) 0.0737(11) Uani 1 1 d . . .
C2 C 0.0433(2) 0.2746(6) 0.6068(3) 0.0762(12) Uani 1 1 d . . .
C3 C 0.0434(4) -0.1665(6) 0.8398(6) 0.154(4) Uani 1 1 d . . .
H3C H 0.0462 -0.2083 0.9051 0.184 Uiso 0.50 1 d PR A -2
H3D H 0.0833 -0.1949 0.8201 0.184 Uiso 0.50 1 d PR A -2
H3A H 0.0178 -0.2036 0.8848 0.184 Uiso 0.50 1 d PR A -1
H3B H 0.0879 -0.2011 0.8652 0.184 Uiso 0.50 1 d PR A -1
C4 C 0.2116(2) 0.2092(7) 0.8356(5) 0.1096(19) Uani 1 1 d . . .
H4A H 0.2438 0.2798 0.8698 0.164 Uiso 1 1 calc R . .
H4B H 0.2246 0.1731 0.7770 0.164 Uiso 1 1 calc R . .
H4C H 0.2088 0.1263 0.8792 0.164 Uiso 1 1 calc R . .
C5 C 0.1532(3) 0.4641(6) 0.7358(5) 0.1062(18) Uani 1 1 d . . .
H5A H 0.1889 0.5171 0.7787 0.159 Uiso 1 1 calc R . .
H5B H 0.1152 0.5285 0.7189 0.159 Uiso 1 1 calc R . .
H5C H 0.1662 0.4343 0.6759 0.159 Uiso 1 1 calc R . .
C6 C 0.1163(3) 0.3748(7) 0.9143(4) 0.109(2) Uani 1 1 d . . .
H6A H 0.1055 0.2945 0.9545 0.163 Uiso 1 1 calc R . .
H6B H 0.0797 0.4436 0.8983 0.163 Uiso 1 1 calc R . .
H6C H 0.1548 0.4267 0.9508 0.163 Uiso 1 1 calc R . .
P2 P 0.2500 0.2500 0.5000 0.0593(4) Uani 1 2 d S . .
F1 F 0.2424(2) 0.0804(4) 0.5218(4) 0.1386(14) Uani 1 1 d . . .
F2 F 0.2152(2) 0.2257(6) 0.3879(2) 0.1454(15) Uani 1 1 d . . .
F3 F 0.31953(16) 0.2202(5) 0.4772(3) 0.1312(13) Uani 1 1 d . . .
H1 H 0.0000 0.272(6) 0.7500 0.061(14) Uiso 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.773(5) . ?
Fe1 C1 1.775(4) . ?
Fe1 S1 2.2536(11) . ?
Fe1 P1 2.2580(11) . ?
Fe1 S1 2.2820(11) 2_556 ?
Fe1 Fe1 2.5799(10) 2_556 ?
Fe1 H1 1.67(3) . ?
S1 C3 1.819(5) . ?
S1 Fe1 2.2820(11) 2_556 ?
S2 S2 0.890(6) 2_556 ?
S2 C3 1.606(8) . ?
S2 C3 1.642(7) 2_556 ?
S2 H3D 1.6618 . ?
P1 C4 1.786(5) . ?
P1 C6 1.811(5) . ?
P1 C5 1.814(5) . ?
O1 C1 1.133(5) . ?
O2 C2 1.136(5) . ?
C3 S2 1.642(7) 2_556 ?
C3 H3C 0.9601 . ?
C3 H3D 0.9599 . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9601 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
P2 F1 1.555(3) 7_556 ?
P2 F1 1.555(3) . ?
P2 F2 1.560(3) 7_556 ?
P2 F2 1.560(3) . ?
P2 F3 1.566(3) . ?
P2 F3 1.566(3) 7_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 94.2(2) . . ?
C2 Fe1 S1 167.39(13) . . ?
C1 Fe1 S1 98.36(16) . . ?
C2 Fe1 P1 90.44(17) . . ?
C1 Fe1 P1 93.52(15) . . ?
S1 Fe1 P1 88.14(4) . . ?
C2 Fe1 S1 92.42(17) . 2_556 ?
C1 Fe1 S1 100.18(15) . 2_556 ?
S1 Fe1 S1 86.03(4) . 2_556 ?
P1 Fe1 S1 165.75(4) . 2_556 ?
C2 Fe1 Fe1 113.43(13) . 2_556 ?
C1 Fe1 Fe1 141.66(16) . 2_556 ?
S1 Fe1 Fe1 55.85(3) . 2_556 ?
P1 Fe1 Fe1 111.40(3) . 2_556 ?
S1 Fe1 Fe1 54.82(3) 2_556 2_556 ?
C2 Fe1 H1 85.4(10) . . ?
C1 Fe1 H1 178.7(12) . . ?
S1 Fe1 H1 82.0(10) . . ?
P1 Fe1 H1 85.2(9) . . ?
S1 Fe1 H1 81.1(10) 2_556 . ?
Fe1 Fe1 H1 39.5(14) 2_556 . ?
C3 S1 Fe1 111.4(3) . . ?
C3 S1 Fe1 113.6(2) . 2_556 ?
Fe1 S1 Fe1 69.33(3) . 2_556 ?
S2 S2 C3 76.3(6) 2_556 . ?
S2 S2 C3 71.9(6) 2_556 2_556 ?
C3 S2 C3 112.7(3) . 2_556 ?
S2 S2 H3D 108.9 2_556 . ?
C3 S2 H3D 34.1 . . ?
C3 S2 H3D 133.0 2_556 . ?
C4 P1 C6 105.7(3) . . ?
C4 P1 C5 101.4(3) . . ?
C6 P1 C5 103.2(3) . . ?
C4 P1 Fe1 114.7(2) . . ?
C6 P1 Fe1 114.59(16) . . ?
C5 P1 Fe1 115.6(2) . . ?
O1 C1 Fe1 179.0(4) . . ?
O2 C2 Fe1 178.8(5) . . ?
S2 C3 S2 31.8(2) . 2_556 ?
S2 C3 S1 125.7(4) . . ?
S2 C3 S1 123.4(3) 2_556 . ?
S2 C3 H3C 125.1 . . ?
S2 C3 H3C 106.5 2_556 . ?
S1 C3 H3C 106.5 . . ?
S2 C3 H3D 76.1 . . ?
S2 C3 H3D 106.4 2_556 . ?
S1 C3 H3D 106.5 . . ?
H3C C3 H3D 106.6 . . ?
S2 C3 H3A 106.1 . . ?
S2 C3 H3A 77.7 2_556 . ?
S1 C3 H3A 106.2 . . ?
H3C C3 H3A 36.0 . . ?
H3D C3 H3A 136.6 . . ?
S2 C3 H3B 105.5 . . ?
S2 C3 H3B 127.9 2_556 . ?
S1 C3 H3B 105.6 . . ?
H3C C3 H3B 71.7 . . ?
H3D C3 H3B 36.9 . . ?
H3A C3 H3B 106.3 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C6 H6A 109.5 . . ?
P1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F1 P2 F1 180.0(3) 7_556 . ?
F1 P2 F2 90.6(3) 7_556 7_556 ?
F1 P2 F2 89.4(3) . 7_556 ?
F1 P2 F2 89.4(3) 7_556 . ?
F1 P2 F2 90.6(3) . . ?
F2 P2 F2 180.0(3) 7_556 . ?
F1 P2 F3 89.4(2) 7_556 . ?
F1 P2 F3 90.6(2) . . ?
F2 P2 F3 88.8(2) 7_556 . ?
F2 P2 F3 91.2(2) . . ?
F1 P2 F3 90.6(2) 7_556 7_556 ?
F1 P2 F3 89.4(2) . 7_556 ?
F2 P2 F3 91.2(2) 7_556 7_556 ?
F2 P2 F3 88.8(2) . 7_556 ?
F3 P2 F3 179.998(1) . 7_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Fe1 S1 C3 142.0(8) . . . . ?
C1 Fe1 S1 C3 -41.0(3) . . . . ?
P1 Fe1 S1 C3 -134.2(3) . . . . ?
S1 Fe1 S1 C3 58.8(3) 2_556 . . . ?
Fe1 Fe1 S1 C3 108.2(3) 2_556 . . . ?
C2 Fe1 S1 Fe1 33.9(8) . . . 2_556 ?
C1 Fe1 S1 Fe1 -149.12(15) . . . 2_556 ?
P1 Fe1 S1 Fe1 117.59(3) . . . 2_556 ?
S1 Fe1 S1 Fe1 -49.40(4) 2_556 . . 2_556 ?
C2 Fe1 P1 C4 -116.3(3) . . . . ?
C1 Fe1 P1 C4 -22.1(3) . . . . ?
S1 Fe1 P1 C4 76.2(3) . . . . ?
S1 Fe1 P1 C4 142.0(3) 2_556 . . . ?
Fe1 Fe1 P1 C4 128.2(3) 2_556 . . . ?
C2 Fe1 P1 C6 121.0(3) . . . . ?
C1 Fe1 P1 C6 -144.7(3) . . . . ?
S1 Fe1 P1 C6 -46.4(3) . . . . ?
S1 Fe1 P1 C6 19.4(3) 2_556 . . . ?
Fe1 Fe1 P1 C6 5.6(3) 2_556 . . . ?
C2 Fe1 P1 C5 1.2(3) . . . . ?
C1 Fe1 P1 C5 95.4(3) . . . . ?
S1 Fe1 P1 C5 -166.3(2) . . . . ?
S1 Fe1 P1 C5 -100.5(3) 2_556 . . . ?
Fe1 Fe1 P1 C5 -114.3(2) 2_556 . . . ?
C2 Fe1 C1 O1 -107(25) . . . . ?
S1 Fe1 C1 O1 73(25) . . . . ?
P1 Fe1 C1 O1 162(25) . . . . ?
S1 Fe1 C1 O1 -14(25) 2_556 . . . ?
Fe1 Fe1 C1 O1 30(25) 2_556 . . . ?
C1 Fe1 C2 O2 -144(21) . . . . ?
S1 Fe1 C2 O2 33(21) . . . . ?
P1 Fe1 C2 O2 -51(21) . . . . ?
S1 Fe1 C2 O2 115(21) 2_556 . . . ?
Fe1 Fe1 C2 O2 63(21) 2_556 . . . ?
C3 S2 C3 S2 63.4(4) 2_556 . . 2_556 ?
S2 S2 C3 S1 -97.3(7) 2_556 . . . ?
C3 S2 C3 S1 -34.0(5) 2_556 . . . ?
Fe1 S1 C3 S2 -23.8(8) . . . . ?
Fe1 S1 C3 S2 52.2(8) 2_556 . . . ?
Fe1 S1 C3 S2 -62.5(8) . . . 2_556 ?
Fe1 S1 C3 S2 13.4(8) 2_556 . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1427571'
_audit_update_record             
;
2015-09-25 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 5'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H23 B F4 Fe2 O4 P2 S3'
_chemical_formula_weight         587.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2814(7)
_cell_length_b                   17.4609(9)
_cell_length_c                   21.0295(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.970(3)
_cell_angle_gamma                90.00
_cell_volume                     4522.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_T_max  0.7671
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25853
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7967
_reflns_number_gt                6118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0956P)²+46.8455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7967
_refine_ls_number_parameters     588
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1693
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.39963(7) 0.70750(5) 0.18787(6) 0.0194(3) Uani 1 1 d D . .
H H 0.5031 0.7507 0.2387 0.029 Uiso 1 1 d R A .
Fe2 Fe 0.58200(9) 0.69035(8) 0.28883(6) 0.0388(4) Uani 1 1 d DU A .
Fe3 Fe 0.89854(7) 0.46300(5) 0.69033(5) 0.0118(2) Uani 1 1 d . . .
HA H 1.0017 0.5022 0.7456 0.018 Uiso 1 1 d R . .
Fe4 Fe 1.08098(7) 0.43767(5) 0.78940(5) 0.0138(2) Uani 1 1 d . . .
P1 P 0.41767(14) 0.77548(10) 0.10252(9) 0.0183(4) Uani 1 1 d . . .
P3 P 0.91568(13) 0.53768(10) 0.60826(9) 0.0161(4) Uani 1 1 d . . .
P4 P 1.09383(16) 0.50993(11) 0.88087(10) 0.0256(5) Uani 1 1 d . . .
S4 S 1.03244(13) 0.38875(9) 0.68129(8) 0.0142(4) Uani 1 1 d . . .
S5 S 0.99818(15) 0.24094(10) 0.74907(10) 0.0232(4) Uani 1 1 d . . .
S6 S 0.91845(13) 0.39524(9) 0.78633(8) 0.0162(4) Uani 1 1 d . . .
O1 O 0.2267(5) 0.6108(4) 0.0977(4) 0.060(2) Uani 1 1 d . . .
O2 O 0.2647(4) 0.8292(3) 0.2081(3) 0.0291(12) Uani 1 1 d . . .
O3 O 0.7657(4) 0.7634(4) 0.2709(3) 0.0402(15) Uani 1 1 d . . .
O4 O 0.7275(7) 0.5802(6) 0.3835(5) 0.101(3) Uani 1 1 d U . .
O5 O 0.7655(5) 0.5817(4) 0.7178(4) 0.0441(16) Uani 1 1 d . . .
O6 O 0.7236(4) 0.3688(3) 0.5984(3) 0.0298(13) Uani 1 1 d . . .
O7 O 1.2244(4) 0.3206(3) 0.8763(3) 0.0319(13) Uani 1 1 d . . .
O8 O 1.2632(4) 0.5178(3) 0.7741(3) 0.0363(14) Uani 1 1 d . . .
C3 C 0.3865(8) 0.7234(5) 0.0228(5) 0.042(2) Uani 1 1 d . . .
H3A H 0.3122 0.7069 0.0062 0.063 Uiso 1 1 calc R A .
H3B H 0.4332 0.6795 0.0305 0.063 Uiso 1 1 calc R . .
H3C H 0.3977 0.7562 -0.0106 0.063 Uiso 1 1 calc R . .
C4 C 0.3320(9) 0.8585(6) 0.0775(5) 0.054(3) Uani 1 1 d . . .
H4A H 0.3451 0.8909 0.1166 0.081 Uiso 1 1 calc R A .
H4B H 0.2573 0.8428 0.0596 0.081 Uiso 1 1 calc R . .
H4C H 0.3478 0.8861 0.0428 0.081 Uiso 1 1 calc R . .
C5 C 0.5530(7) 0.8125(5) 0.1215(4) 0.0323(19) Uani 1 1 d . . .
H5A H 0.5539 0.8425 0.0834 0.048 Uiso 1 1 calc R A .
H5B H 0.6030 0.7706 0.1292 0.048 Uiso 1 1 calc R . .
H5C H 0.5738 0.8440 0.1618 0.048 Uiso 1 1 calc R . .
P2 P 0.5966(3) 0.7872(2) 0.37277(17) 0.0239(7) Uani 0.588(4) 1 d PDU A 1
C6 C 0.4648(9) 0.8260(9) 0.3580(8) 0.045(4) Uani 0.588(4) 1 d PD A 1
H6A H 0.4677 0.8558 0.3970 0.067 Uiso 0.588(4) 1 calc PR A 1
H6B H 0.4137 0.7850 0.3512 0.067 Uiso 0.588(4) 1 calc PR A 1
H6C H 0.4425 0.8580 0.3180 0.067 Uiso 0.588(4) 1 calc PR A 1
C7 C 0.6835(11) 0.8633(7) 0.3698(7) 0.063(5) Uani 0.588(4) 1 d PD A 1
H7A H 0.6588 0.8840 0.3243 0.094 Uiso 0.588(4) 1 calc PR A 1
H7B H 0.7562 0.8444 0.3822 0.094 Uiso 0.588(4) 1 calc PR A 1
H7C H 0.6823 0.9027 0.4014 0.094 Uiso 0.588(4) 1 calc PR A 1
C8 C 0.6482(12) 0.7464(8) 0.4572(4) 0.059(4) Uani 0.588(4) 1 d PD A 1
H8A H 0.7252 0.7390 0.4716 0.088 Uiso 0.588(4) 1 calc PR A 1
H8B H 0.6136 0.6980 0.4567 0.088 Uiso 0.588(4) 1 calc PR A 1
H8C H 0.6335 0.7804 0.4885 0.088 Uiso 0.588(4) 1 calc PR A 1
P2' P 0.5810(4) 0.7476(3) 0.3756(2) 0.0239(7) Uani 0.412(4) 1 d PDU A 2
C6' C 0.4633(14) 0.8111(12) 0.3663(10) 0.045(4) Uani 0.412(4) 1 d PD A 2
H6'A H 0.4003 0.7804 0.3599 0.067 Uiso 0.412(4) 1 calc PR A 2
H6'B H 0.4491 0.8440 0.3273 0.067 Uiso 0.412(4) 1 calc PR A 2
H6'C H 0.4798 0.8417 0.4069 0.067 Uiso 0.412(4) 1 calc PR A 2
C7' C 0.6956(14) 0.8175(11) 0.4137(9) 0.063(5) Uani 0.412(4) 1 d PD A 2
H7'A H 0.7043 0.8284 0.4602 0.094 Uiso 0.412(4) 1 calc PR A 2
H7'B H 0.6794 0.8640 0.3874 0.094 Uiso 0.412(4) 1 calc PR A 2
H7'C H 0.7615 0.7958 0.4128 0.094 Uiso 0.412(4) 1 calc PR A 2
C8' C 0.5914(19) 0.6892(11) 0.4512(6) 0.059(4) Uani 0.412(4) 1 d PD A 2
H8'A H 0.6030 0.7222 0.4898 0.088 Uiso 0.412(4) 1 calc PR A 2
H8'B H 0.6511 0.6542 0.4615 0.088 Uiso 0.412(4) 1 calc PR A 2
H8'C H 0.5253 0.6609 0.4416 0.088 Uiso 0.412(4) 1 calc PR A 2
C9 C 0.2925(7) 0.6509(5) 0.1321(5) 0.037(2) Uani 1 1 d . . .
C10 C 0.3171(5) 0.7811(4) 0.2004(4) 0.0210(15) Uani 1 1 d . . .
C11 C 0.6938(6) 0.7360(5) 0.2774(4) 0.034(2) Uani 1 1 d . . .
C12 C 0.6689(9) 0.6227(8) 0.3462(6) 0.073(4) Uani 1 1 d U . .
C13 C 0.9898(6) 0.2884(4) 0.6721(4) 0.0205(15) Uani 1 1 d . . .
H13A H 0.9153 0.2858 0.6398 0.025 Uiso 1 1 calc R . .
H13B H 1.0341 0.2604 0.6523 0.025 Uiso 1 1 calc R . .
C14 C 0.8986(6) 0.2923(4) 0.7702(4) 0.0215(15) Uani 1 1 d . . .
H14A H 0.8937 0.2688 0.8107 0.026 Uiso 1 1 calc R . .
H14B H 0.8290 0.2850 0.7331 0.026 Uiso 1 1 calc R . .
C15 C 1.0527(6) 0.5721(4) 0.6276(4) 0.0246(16) Uani 1 1 d . . .
H15A H 1.0544 0.6033 0.5904 0.037 Uiso 1 1 calc R . .
H15B H 1.1007 0.5292 0.6336 0.037 Uiso 1 1 calc R . .
H15C H 1.0756 0.6018 0.6689 0.037 Uiso 1 1 calc R . .
C16 C 0.8340(6) 0.6240(4) 0.5880(4) 0.0305(18) Uani 1 1 d . . .
H16A H 0.7586 0.6105 0.5728 0.046 Uiso 1 1 calc R . .
H16B H 0.8470 0.6514 0.5522 0.046 Uiso 1 1 calc R . .
H16C H 0.8532 0.6556 0.6281 0.046 Uiso 1 1 calc R . .
C17 C 0.8794(6) 0.4910(4) 0.5259(4) 0.0262(16) Uani 1 1 d . . .
H17A H 0.8986 0.5234 0.4953 0.039 Uiso 1 1 calc R . .
H17B H 0.8026 0.4815 0.5071 0.039 Uiso 1 1 calc R . .
H17C H 0.9177 0.4433 0.5316 0.039 Uiso 1 1 calc R . .
C18 C 0.9679(8) 0.5533(7) 0.8773(6) 0.064(4) Uani 1 1 d . . .
H18A H 0.9792 0.5785 0.9200 0.096 Uiso 1 1 calc R . .
H18B H 0.9135 0.5144 0.8692 0.096 Uiso 1 1 calc R . .
H18C H 0.9442 0.5901 0.8407 0.096 Uiso 1 1 calc R . .
C19 C 1.1809(8) 0.5930(5) 0.8932(5) 0.049(3) Uani 1 1 d . . .
H19A H 1.2538 0.5766 0.9015 0.073 Uiso 1 1 calc R . .
H19B H 1.1801 0.6220 0.9318 0.073 Uiso 1 1 calc R . .
H19C H 1.1551 0.6244 0.8528 0.073 Uiso 1 1 calc R . .
C20 C 1.1466(12) 0.4601(6) 0.9615(5) 0.074(4) Uani 1 1 d . . .
H20A H 1.0987 0.4189 0.9613 0.112 Uiso 1 1 calc R . .
H20B H 1.1522 0.4950 0.9980 0.112 Uiso 1 1 calc R . .
H20C H 1.2172 0.4400 0.9684 0.112 Uiso 1 1 calc R . .
C21 C 0.8174(5) 0.5343(4) 0.7078(4) 0.0226(16) Uani 1 1 d . . .
C22 C 0.7896(5) 0.4089(4) 0.6326(4) 0.0190(15) Uani 1 1 d . . .
C23 C 1.1665(6) 0.3642(4) 0.8416(4) 0.0216(15) Uani 1 1 d . . .
C24 C 1.1922(5) 0.4867(4) 0.7801(4) 0.0218(16) Uani 1 1 d . . .
B1 B 0.9875(6) 0.2477(4) 0.4968(4) 0.0244(18) Uani 1 1 d D . .
F1 F 0.8960(6) 0.2361(5) 0.5076(4) 0.160(4) Uani 1 1 d DU . .
F2 F 1.0622(7) 0.1997(4) 0.5343(4) 0.172(5) Uani 1 1 d DU . .
F3 F 1.0212(7) 0.3197(3) 0.5180(3) 0.098(3) Uani 1 1 d DU . .
F4 F 0.9705(7) 0.2415(4) 0.4322(3) 0.112(3) Uani 1 1 d DU . .
B2 B 0.5000 0.5000 0.5000 0.049(4) Uani 1 2 d SDU . .
F5 F 0.5030(7) 0.5897(4) 0.4818(4) 0.040(2) Uani 0.50 1 d PD . .
F6 F 0.5747(10) 0.4781(5) 0.4714(7) 0.086(5) Uani 0.50 1 d PD . .
F7 F 0.4069(7) 0.4832(5) 0.4696(7) 0.090(6) Uani 0.50 1 d PD . .
F8 F 0.5467(12) 0.5052(5) 0.5664(4) 0.074(4) Uani 0.50 1 d PD . .
B3 B 0.5000 1.0000 0.5000 0.046(4) Uani 1 2 d SDU . .
F9 F 0.5583(11) 1.0573(7) 0.5151(8) 0.162(10) Uani 0.50 1 d PDU . .
F10 F 0.4194(10) 1.0047(10) 0.4319(5) 0.111(6) Uani 0.50 1 d PDU . .
F11 F 0.4361(10) 0.9906(9) 0.5399(6) 0.094(5) Uani 0.50 1 d PDU . .
F12 F 0.5499(13) 0.9314(6) 0.5019(9) 0.153(10) Uani 0.50 1 d PD . .
S1 S 0.5313(16) 0.6272(8) 0.1852(10) 0.0268(12) Uani 0.493(3) 1 d PDU A 1
C1 C 0.4800(13) 0.5281(8) 0.1665(6) 0.022(3) Uani 0.493(3) 1 d PDU A 1
H1A H 0.4057 0.5286 0.1336 0.027 Uiso 0.493(3) 1 calc PR A 1
H1B H 0.5238 0.4996 0.1466 0.027 Uiso 0.493(3) 1 calc PR A 1
C2 C 0.3855(10) 0.5378(5) 0.2642(8) 0.022(3) Uani 0.493(3) 1 d PDU A 1
H2A H 0.3792 0.5167 0.3052 0.026 Uiso 0.493(3) 1 calc PR A 1
H2B H 0.3161 0.5303 0.2269 0.026 Uiso 0.493(3) 1 calc PR A 1
S2 S 0.4859(4) 0.4822(2) 0.2454(3) 0.0259(7) Uani 0.493(3) 1 d PDU A 1
S3 S 0.4083(4) 0.6401(3) 0.2768(3) 0.0166(8) Uani 0.493(3) 1 d PDU A 1
C1' C 0.5035(13) 0.5355(8) 0.1957(6) 0.022(3) Uani 0.507(3) 1 d PD A 2
H1'A H 0.4277 0.5283 0.1668 0.027 Uiso 0.507(3) 1 calc PR A 2
H1'B H 0.5453 0.5026 0.1774 0.027 Uiso 0.507(3) 1 calc PR A 2
C2' C 0.4193(10) 0.5549(5) 0.2975(8) 0.022(3) Uani 0.507(3) 1 d PD A 2
H2'A H 0.4186 0.5383 0.3414 0.026 Uiso 0.507(3) 1 calc PR A 2
H2'B H 0.3492 0.5419 0.2629 0.026 Uiso 0.507(3) 1 calc PR A 2
S1' S 0.5389(15) 0.6350(8) 0.1844(10) 0.0268(12) Uani 0.507(3) 1 d PDU A 2
S2' S 0.5220(4) 0.4996(2) 0.2802(2) 0.0259(7) Uani 0.507(3) 1 d PD A 2
S3' S 0.4322(4) 0.6588(3) 0.2998(2) 0.0166(8) Uani 0.507(3) 1 d PDU A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C9 1.769(9) . ?
Fe1 C10 1.772(7) . ?
Fe1 S3 2.176(5) . ?
Fe1 P1 2.238(2) . ?
Fe1 S1 2.258(17) . ?
Fe1 S1' 2.265(17) . ?
Fe1 S3' 2.385(5) . ?
Fe1 Fe2 2.5721(15) . ?
Fe1 H 1.5810 . ?
Fe2 C12 1.772(10) . ?
Fe2 C11 1.780(9) . ?
Fe2 P2' 2.084(5) . ?
Fe2 S3' 2.158(5) . ?
Fe2 S1' 2.268(16) . ?
Fe2 S1 2.306(16) . ?
Fe2 S3 2.391(5) . ?
Fe2 P2 2.399(4) . ?
Fe2 H 1.5789 . ?
Fe3 C22 1.773(7) . ?
Fe3 C21 1.773(7) . ?
Fe3 P3 2.242(2) . ?
Fe3 S4 2.2654(18) . ?
Fe3 S6 2.2686(19) . ?
Fe3 Fe4 2.5749(12) . ?
Fe3 HA 1.5826 . ?
Fe4 C24 1.780(7) . ?
Fe4 C23 1.792(7) . ?
Fe4 P4 2.253(2) . ?
Fe4 S6 2.2603(19) . ?
Fe4 S4 2.2840(19) . ?
Fe4 HA 1.5816 . ?
P1 C4 1.795(8) . ?
P1 C5 1.808(8) . ?
P1 C3 1.814(8) . ?
P3 C17 1.809(8) . ?
P3 C15 1.812(7) . ?
P3 C16 1.811(7) . ?
P4 C20 1.799(10) . ?
P4 C18 1.812(10) . ?
P4 C19 1.813(9) . ?
S4 C13 1.829(7) . ?
S5 C13 1.784(7) . ?
S5 C14 1.786(7) . ?
S6 C14 1.830(7) . ?
O1 C9 1.142(10) . ?
O2 C10 1.140(9) . ?
O3 C11 1.121(10) . ?
O4 C12 1.147(12) . ?
O5 C21 1.146(9) . ?
O6 C22 1.143(8) . ?
O7 C23 1.132(9) . ?
O8 C24 1.135(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
P2 C7 1.777(8) . ?
P2 C6 1.793(8) . ?
P2 C8 1.794(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
P2' C8' 1.851(9) . ?
P2' C6' 1.868(9) . ?
P2' C7' 1.881(9) . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C6' H6'C 0.9600 . ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9600 . ?
C7' H7'C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 F4 1.296(8) . ?
B1 F1 1.331(8) . ?
B1 F2 1.312(8) . ?
B1 F3 1.353(8) . ?
B2 F7 1.197(8) 3_666 ?
B2 F7 1.197(8) . ?
B2 F8 1.303(8) . ?
B2 F8 1.303(7) 3_666 ?
B2 F6 1.392(7) 3_666 ?
B2 F6 1.392(7) . ?
B2 F5 1.616(6) . ?
B2 F5 1.616(6) 3_666 ?
F5 F7 1.783(12) 3_666 ?
F6 F7 1.352(14) 3_666 ?
F6 F8 1.536(13) 3_666 ?
F7 F8 1.160(14) 3_666 ?
F7 F6 1.352(14) 3_666 ?
F7 F5 1.783(12) 3_666 ?
F8 F7 1.160(14) 3_666 ?
F8 F6 1.536(13) 3_666 ?
B3 F9 1.233(9) . ?
B3 F9 1.233(9) 3_676 ?
B3 F12 1.362(8) 3_676 ?
B3 F12 1.362(8) . ?
B3 F11 1.409(9) 3_676 ?
B3 F11 1.409(9) . ?
B3 F10 1.435(9) 3_676 ?
B3 F10 1.435(9) . ?
F9 F12 1.359(16) 3_676 ?
F9 F11 1.453(16) 3_676 ?
F9 F10 1.502(16) 3_676 ?
F10 F9 1.502(16) 3_676 ?
F10 F12 1.711(15) 3_676 ?
F10 F11 1.786(15) 3_676 ?
F11 F9 1.453(16) 3_676 ?
F11 F12 1.668(15) 3_676 ?
F11 F10 1.786(15) 3_676 ?
F12 F9 1.359(16) 3_676 ?
F12 F11 1.668(15) 3_676 ?
F12 F10 1.711(15) 3_676 ?
S1 C1 1.849(10) . ?
C1 S2 1.819(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 S2 1.808(9) . ?
C2 S3 1.816(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1' S2' 1.814(10) . ?
C1' S1' 1.839(11) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C2' S2' 1.815(9) . ?
C2' S3' 1.821(9) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Fe1 C10 96.6(3) . . ?
C9 Fe1 S3 92.2(3) . . ?
C10 Fe1 S3 95.8(3) . . ?
C9 Fe1 P1 93.7(3) . . ?
C10 Fe1 P1 89.6(2) . . ?
S3 Fe1 P1 171.48(15) . . ?
C9 Fe1 S1 94.3(5) . . ?
C10 Fe1 S1 169.1(5) . . ?
S3 Fe1 S1 83.9(5) . . ?
P1 Fe1 S1 89.6(5) . . ?
C9 Fe1 S1' 97.5(5) . . ?
C10 Fe1 S1' 165.6(5) . . ?
S3 Fe1 S1' 86.8(5) . . ?
P1 Fe1 S1' 86.4(5) . . ?
S1 Fe1 S1' 4.4(9) . . ?
C9 Fe1 S3' 105.0(3) . . ?
C10 Fe1 S3' 90.3(3) . . ?
S3 Fe1 S3' 13.38(13) . . ?
P1 Fe1 S3' 161.11(13) . . ?
S1 Fe1 S3' 87.0(5) . . ?
S1' Fe1 S3' 89.1(5) . . ?
C9 Fe1 Fe2 139.3(3) . . ?
C10 Fe1 Fe2 113.9(2) . . ?
S3 Fe1 Fe2 59.79(14) . . ?
P1 Fe1 Fe2 111.93(6) . . ?
S1 Fe1 Fe2 56.6(5) . . ?
S1' Fe1 Fe2 55.5(5) . . ?
S3' Fe1 Fe2 51.45(13) . . ?
C9 Fe1 H 174.2 . . ?
C10 Fe1 H 89.0 . . ?
S3 Fe1 H 85.6 . . ?
P1 Fe1 H 87.9 . . ?
S1 Fe1 H 80.1 . . ?
S1' Fe1 H 77.0 . . ?
S3' Fe1 H 73.2 . . ?
Fe2 Fe1 H 35.5 . . ?
C12 Fe2 C11 91.5(4) . . ?
C12 Fe2 P2' 86.5(5) . . ?
C11 Fe2 P2' 100.5(3) . . ?
C12 Fe2 S3' 98.6(4) . . ?
C11 Fe2 S3' 168.0(3) . . ?
P2' Fe2 S3' 73.8(2) . . ?
C12 Fe2 S1' 103.9(7) . . ?
C11 Fe2 S1' 88.9(5) . . ?
P2' Fe2 S1' 165.9(5) . . ?
S3' Fe2 S1' 94.9(5) . . ?
C12 Fe2 S1 102.1(7) . . ?
C11 Fe2 S1 92.8(6) . . ?
P2' Fe2 S1 163.9(5) . . ?
S3' Fe2 S1 91.4(5) . . ?
S1' Fe2 S1 4.2(9) . . ?
C12 Fe2 S3 100.6(4) . . ?
C11 Fe2 S3 166.1(3) . . ?
P2' Fe2 S3 86.9(2) . . ?
S3' Fe2 S3 13.16(16) . . ?
S1' Fe2 S3 81.8(5) . . ?
S1 Fe2 S3 78.2(5) . . ?
C12 Fe2 P2 96.7(5) . . ?
C11 Fe2 P2 86.7(3) . . ?
P2' Fe2 P2 16.95(14) . . ?
S3' Fe2 P2 85.71(16) . . ?
S1' Fe2 P2 159.1(4) . . ?
S1 Fe2 P2 161.2(5) . . ?
S3 Fe2 P2 98.35(16) . . ?
C12 Fe2 Fe1 144.3(5) . . ?
C11 Fe2 Fe1 114.3(2) . . ?
P2' Fe2 Fe1 110.75(15) . . ?
S3' Fe2 Fe1 59.79(13) . . ?
S1' Fe2 Fe1 55.4(5) . . ?
S1 Fe2 Fe1 54.8(5) . . ?
S3 Fe2 Fe1 51.85(13) . . ?
P2 Fe2 Fe1 108.50(9) . . ?
C12 Fe2 H 178.8 . . ?
C11 Fe2 H 89.4 . . ?
P2' Fe2 H 92.5 . . ?
S3' Fe2 H 80.4 . . ?
S1' Fe2 H 76.9 . . ?
S1 Fe2 H 78.6 . . ?
S3 Fe2 H 78.5 . . ?
P2 Fe2 H 82.6 . . ?
Fe1 Fe2 H 35.5 . . ?
C22 Fe3 C21 96.5(3) . . ?
C22 Fe3 P3 94.3(2) . . ?
C21 Fe3 P3 89.7(3) . . ?
C22 Fe3 S4 95.9(2) . . ?
C21 Fe3 S4 167.5(2) . . ?
P3 Fe3 S4 87.67(7) . . ?
C22 Fe3 S6 97.2(2) . . ?
C21 Fe3 S6 93.4(3) . . ?
P3 Fe3 S6 167.69(7) . . ?
S4 Fe3 S6 86.70(7) . . ?
C22 Fe3 Fe4 137.9(2) . . ?
C21 Fe3 Fe4 114.4(2) . . ?
P3 Fe3 Fe4 112.77(6) . . ?
S4 Fe3 Fe4 55.87(5) . . ?
S6 Fe3 Fe4 55.20(5) . . ?
C22 Fe3 HA 173.5 . . ?
C21 Fe3 HA 88.3 . . ?
P3 Fe3 HA 90.2 . . ?
S4 Fe3 HA 79.5 . . ?
S6 Fe3 HA 78.0 . . ?
Fe4 Fe3 HA 35.5 . . ?
C24 Fe4 C23 92.9(3) . . ?
C24 Fe4 P4 91.4(3) . . ?
C23 Fe4 P4 92.8(2) . . ?
C24 Fe4 S6 167.8(2) . . ?
C23 Fe4 S6 99.3(2) . . ?
P4 Fe4 S6 88.53(7) . . ?
C24 Fe4 S4 90.4(2) . . ?
C23 Fe4 S4 102.7(2) . . ?
P4 Fe4 S4 164.22(8) . . ?
S6 Fe4 S4 86.46(7) . . ?
C24 Fe4 Fe3 113.4(2) . . ?
C23 Fe4 Fe3 143.9(2) . . ?
P4 Fe4 Fe3 110.03(6) . . ?
S6 Fe4 Fe3 55.50(5) . . ?
S4 Fe4 Fe3 55.19(5) . . ?
C24 Fe4 HA 89.5 . . ?
C23 Fe4 HA 177.0 . . ?
P4 Fe4 HA 85.4 . . ?
S6 Fe4 HA 78.3 . . ?
S4 Fe4 HA 78.9 . . ?
Fe3 Fe4 HA 35.6 . . ?
C4 P1 C5 104.2(5) . . ?
C4 P1 C3 103.5(5) . . ?
C5 P1 C3 104.3(4) . . ?
C4 P1 Fe1 114.6(3) . . ?
C5 P1 Fe1 114.1(3) . . ?
C3 P1 Fe1 114.8(3) . . ?
C17 P3 C15 104.4(4) . . ?
C17 P3 C16 103.2(4) . . ?
C15 P3 C16 103.9(4) . . ?
C17 P3 Fe3 114.0(3) . . ?
C15 P3 Fe3 113.8(2) . . ?
C16 P3 Fe3 116.2(3) . . ?
C20 P4 C18 105.6(6) . . ?
C20 P4 C19 104.4(6) . . ?
C18 P4 C19 101.6(5) . . ?
C20 P4 Fe4 114.4(3) . . ?
C18 P4 Fe4 115.1(3) . . ?
C19 P4 Fe4 114.3(4) . . ?
C13 S4 Fe3 109.6(2) . . ?
C13 S4 Fe4 115.1(2) . . ?
Fe3 S4 Fe4 68.94(6) . . ?
C13 S5 C14 101.1(3) . . ?
C14 S6 Fe4 113.4(2) . . ?
C14 S6 Fe3 112.7(2) . . ?
Fe4 S6 Fe3 69.30(6) . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 P2 C6 108.4(6) . . ?
C7 P2 C8 108.6(5) . . ?
C6 P2 C8 107.9(6) . . ?
C7 P2 Fe2 112.1(5) . . ?
C6 P2 Fe2 109.5(5) . . ?
C8 P2 Fe2 110.2(5) . . ?
C8' P2' C6' 102.0(6) . . ?
C8' P2' C7' 101.7(6) . . ?
C6' P2' C7' 99.8(6) . . ?
C8' P2' Fe2 117.8(6) . . ?
C6' P2' Fe2 118.2(6) . . ?
C7' P2' Fe2 114.5(5) . . ?
P2' C6' H6'A 109.5 . . ?
P2' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
P2' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
P2' C7' H7'A 109.5 . . ?
P2' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
P2' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
P2' C8' H8'A 109.5 . . ?
P2' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
P2' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
O1 C9 Fe1 176.1(8) . . ?
O2 C10 Fe1 179.0(7) . . ?
O3 C11 Fe2 178.4(8) . . ?
O4 C12 Fe2 178.1(12) . . ?
S5 C13 S4 116.0(4) . . ?
S5 C13 H13A 108.3 . . ?
S4 C13 H13A 108.3 . . ?
S5 C13 H13B 108.3 . . ?
S4 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
S5 C14 S6 118.1(4) . . ?
S5 C14 H14A 107.8 . . ?
S6 C14 H14A 107.8 . . ?
S5 C14 H14B 107.8 . . ?
S6 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P3 C17 H17A 109.5 . . ?
P3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P4 C18 H18A 109.5 . . ?
P4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P4 C19 H19A 109.5 . . ?
P4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P4 C20 H20A 109.5 . . ?
P4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 Fe3 178.1(7) . . ?
O6 C22 Fe3 174.3(6) . . ?
O7 C23 Fe4 176.3(7) . . ?
O8 C24 Fe4 179.8(8) . . ?
F4 B1 F1 110.6(5) . . ?
F4 B1 F2 111.8(5) . . ?
F1 B1 F2 109.6(5) . . ?
F4 B1 F3 109.2(5) . . ?
F1 B1 F3 107.2(5) . . ?
F2 B1 F3 108.3(5) . . ?
F7 B2 F7 180.0(5) 3_666 . ?
F7 B2 F8 55.1(5) 3_666 . ?
F7 B2 F8 124.9(5) . . ?
F7 B2 F8 124.9(5) 3_666 3_666 ?
F7 B2 F8 55.1(5) . 3_666 ?
F8 B2 F8 180.000(4) . 3_666 ?
F7 B2 F6 117.6(5) 3_666 3_666 ?
F7 B2 F6 62.4(5) . 3_666 ?
F8 B2 F6 69.4(4) . 3_666 ?
F8 B2 F6 110.6(4) 3_666 3_666 ?
F7 B2 F6 62.4(5) 3_666 . ?
F7 B2 F6 117.6(5) . . ?
F8 B2 F6 110.6(4) . . ?
F8 B2 F6 69.4(4) 3_666 . ?
F6 B2 F6 180.0(8) 3_666 . ?
F7 B2 F5 77.1(4) 3_666 . ?
F7 B2 F5 102.9(4) . . ?
F8 B2 F5 98.2(4) . . ?
F8 B2 F5 81.8(4) 3_666 . ?
F6 B2 F5 85.4(3) 3_666 . ?
F6 B2 F5 94.6(3) . . ?
F7 B2 F5 102.9(4) 3_666 3_666 ?
F7 B2 F5 77.1(4) . 3_666 ?
F8 B2 F5 81.8(4) . 3_666 ?
F8 B2 F5 98.2(4) 3_666 3_666 ?
F6 B2 F5 94.6(3) 3_666 3_666 ?
F6 B2 F5 85.4(3) . 3_666 ?
F5 B2 F5 180.0(6) . 3_666 ?
B2 F5 F7 40.9(2) . 3_666 ?
F7 F6 B2 51.7(4) 3_666 . ?
F7 F6 F8 100.1(8) 3_666 3_666 ?
B2 F6 F8 52.6(4) . 3_666 ?
F8 F7 B2 67.1(6) 3_666 . ?
F8 F7 F6 123.6(10) 3_666 3_666 ?
B2 F7 F6 65.9(5) . 3_666 ?
F8 F7 F5 95.3(7) 3_666 3_666 ?
B2 F7 F5 62.1(4) . 3_666 ?
F6 F7 F5 88.8(7) 3_666 3_666 ?
F7 F8 B2 57.8(5) 3_666 . ?
F7 F8 F6 109.8(9) 3_666 3_666 ?
B2 F8 F6 58.0(4) . 3_666 ?
F9 B3 F9 180.000(4) . 3_676 ?
F9 B3 F12 63.0(5) . 3_676 ?
F9 B3 F12 117.0(5) 3_676 3_676 ?
F9 B3 F12 117.0(5) . . ?
F9 B3 F12 63.0(5) 3_676 . ?
F12 B3 F12 180.000(7) 3_676 . ?
F9 B3 F11 66.3(5) . 3_676 ?
F9 B3 F11 113.7(5) 3_676 3_676 ?
F12 B3 F11 106.0(5) 3_676 3_676 ?
F12 B3 F11 74.0(5) . 3_676 ?
F9 B3 F11 113.7(5) . . ?
F9 B3 F11 66.3(5) 3_676 . ?
F12 B3 F11 74.0(5) 3_676 . ?
F12 B3 F11 106.0(5) . . ?
F11 B3 F11 180.000(5) 3_676 . ?
F9 B3 F10 68.1(5) . 3_676 ?
F9 B3 F10 111.9(5) 3_676 3_676 ?
F12 B3 F10 104.6(5) 3_676 3_676 ?
F12 B3 F10 75.4(5) . 3_676 ?
F11 B3 F10 102.2(5) 3_676 3_676 ?
F11 B3 F10 77.8(5) . 3_676 ?
F9 B3 F10 111.9(5) . . ?
F9 B3 F10 68.1(5) 3_676 . ?
F12 B3 F10 75.4(5) 3_676 . ?
F12 B3 F10 104.6(5) . . ?
F11 B3 F10 77.8(5) 3_676 . ?
F11 B3 F10 102.2(5) . . ?
F10 B3 F10 180.000(4) 3_676 . ?
B3 F9 F12 63.2(5) . 3_676 ?
B3 F9 F11 62.7(5) . 3_676 ?
F12 F9 F11 103.8(10) 3_676 3_676 ?
B3 F9 F10 62.4(5) . 3_676 ?
F12 F9 F10 101.2(9) 3_676 3_676 ?
F11 F9 F10 97.0(8) 3_676 3_676 ?
B3 F10 F9 49.6(4) . 3_676 ?
B3 F10 F12 50.4(4) . 3_676 ?
F9 F10 F12 86.8(8) 3_676 3_676 ?
B3 F10 F11 50.5(4) . 3_676 ?
F9 F10 F11 84.1(7) 3_676 3_676 ?
F12 F10 F11 78.5(6) 3_676 3_676 ?
B3 F11 F9 51.0(5) . 3_676 ?
B3 F11 F12 51.7(4) . 3_676 ?
F9 F11 F12 90.1(8) 3_676 3_676 ?
B3 F11 F10 51.7(4) . 3_676 ?
F9 F11 F10 85.6(7) 3_676 3_676 ?
F12 F11 F10 79.6(6) 3_676 3_676 ?
B3 F12 F9 53.9(5) . 3_676 ?
B3 F12 F11 54.3(4) . 3_676 ?
F9 F12 F11 93.4(8) 3_676 3_676 ?
B3 F12 F10 54.2(4) . 3_676 ?
F9 F12 F10 91.5(8) 3_676 3_676 ?
F11 F12 F10 81.8(6) 3_676 3_676 ?
C1 S1 Fe1 111.1(11) . . ?
C1 S1 Fe2 127.1(11) . . ?
Fe1 S1 Fe2 68.6(4) . . ?
S2 C1 S1 109.4(10) . . ?
S2 C1 H1A 109.8 . . ?
S1 C1 H1A 109.8 . . ?
S2 C1 H1B 109.8 . . ?
S1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
S2 C2 S3 117.7(7) . . ?
S2 C2 H2A 107.9 . . ?
S3 C2 H2A 107.9 . . ?
S2 C2 H2B 107.9 . . ?
S3 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C2 S2 C1 100.3(8) . . ?
C2 S3 Fe1 117.0(5) . . ?
C2 S3 Fe2 118.5(4) . . ?
Fe1 S3 Fe2 68.36(16) . . ?
S2' C1' S1' 120.4(10) . . ?
S2' C1' H1'A 107.2 . . ?
S1' C1' H1'A 107.2 . . ?
S2' C1' H1'B 107.2 . . ?
S1' C1' H1'B 107.2 . . ?
H1'A C1' H1'B 106.9 . . ?
S2' C2' S3' 117.7(6) . . ?
S2' C2' H2'A 107.9 . . ?
S3' C2' H2'A 107.9 . . ?
S2' C2' H2'B 107.9 . . ?
S3' C2' H2'B 107.9 . . ?
H2'A C2' H2'B 107.2 . . ?
C1' S1' Fe1 105.9(10) . . ?
C1' S1' Fe2 105.2(10) . . ?
Fe1 S1' Fe2 69.1(4) . . ?
C1' S2' C2' 100.2(7) . . ?
C2' S3' Fe2 109.4(4) . . ?
C2' S3' Fe1 110.4(5) . . ?
Fe2 S3' Fe1 68.75(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 Fe1 Fe2 C12 -6.3(8) . . . . ?
C10 Fe1 Fe2 C12 128.8(7) . . . . ?
S3 Fe1 Fe2 C12 46.3(6) . . . . ?
P1 Fe1 Fe2 C12 -131.4(6) . . . . ?
S1 Fe1 Fe2 C12 -57.4(8) . . . . ?
S1' Fe1 Fe2 C12 -62.5(8) . . . . ?
S3' Fe1 Fe2 C12 59.1(6) . . . . ?
C9 Fe1 Fe2 C11 126.4(5) . . . . ?
C10 Fe1 Fe2 C11 -98.4(4) . . . . ?
S3 Fe1 Fe2 C11 179.1(4) . . . . ?
P1 Fe1 Fe2 C11 1.3(3) . . . . ?
S1 Fe1 Fe2 C11 75.4(7) . . . . ?
S1' Fe1 Fe2 C11 70.2(6) . . . . ?
S3' Fe1 Fe2 C11 -168.2(4) . . . . ?
C9 Fe1 Fe2 P2' -120.9(5) . . . . ?
C10 Fe1 Fe2 P2' 14.2(3) . . . . ?
S3 Fe1 Fe2 P2' -68.2(2) . . . . ?
P1 Fe1 Fe2 P2' 114.01(18) . . . . ?
S1 Fe1 Fe2 P2' -171.9(6) . . . . ?
S1' Fe1 Fe2 P2' -177.1(6) . . . . ?
S3' Fe1 Fe2 P2' -55.5(2) . . . . ?
C9 Fe1 Fe2 S3' -65.3(5) . . . . ?
C10 Fe1 Fe2 S3' 69.8(3) . . . . ?
S3 Fe1 Fe2 S3' -12.7(2) . . . . ?
P1 Fe1 Fe2 S3' 169.54(16) . . . . ?
S1 Fe1 Fe2 S3' -116.4(6) . . . . ?
S1' Fe1 Fe2 S3' -121.5(6) . . . . ?
C9 Fe1 Fe2 S1' 56.2(7) . . . . ?
C10 Fe1 Fe2 S1' -168.7(6) . . . . ?
S3 Fe1 Fe2 S1' 108.8(6) . . . . ?
P1 Fe1 Fe2 S1' -68.9(5) . . . . ?
S1 Fe1 Fe2 S1' 5.1(11) . . . . ?
S3' Fe1 Fe2 S1' 121.5(6) . . . . ?
C9 Fe1 Fe2 S1 51.1(7) . . . . ?
C10 Fe1 Fe2 S1 -173.8(6) . . . . ?
S3 Fe1 Fe2 S1 103.7(6) . . . . ?
P1 Fe1 Fe2 S1 -74.1(6) . . . . ?
S1' Fe1 Fe2 S1 -5.1(11) . . . . ?
S3' Fe1 Fe2 S1 116.4(6) . . . . ?
C9 Fe1 Fe2 S3 -52.6(5) . . . . ?
C10 Fe1 Fe2 S3 82.5(3) . . . . ?
P1 Fe1 Fe2 S3 -177.74(17) . . . . ?
S1 Fe1 Fe2 S3 -103.7(6) . . . . ?
S1' Fe1 Fe2 S3 -108.8(6) . . . . ?
S3' Fe1 Fe2 S3 12.7(2) . . . . ?
C9 Fe1 Fe2 P2 -138.7(5) . . . . ?
C10 Fe1 Fe2 P2 -3.6(3) . . . . ?
S3 Fe1 Fe2 P2 -86.09(19) . . . . ?
P1 Fe1 Fe2 P2 96.16(12) . . . . ?
S1 Fe1 Fe2 P2 170.2(6) . . . . ?
S1' Fe1 Fe2 P2 165.1(6) . . . . ?
S3' Fe1 Fe2 P2 -73.38(18) . . . . ?
C22 Fe3 Fe4 C24 128.7(4) . . . . ?
C21 Fe3 Fe4 C24 -97.9(4) . . . . ?
P3 Fe3 Fe4 C24 2.8(3) . . . . ?
S4 Fe3 Fe4 C24 73.1(3) . . . . ?
S6 Fe3 Fe4 C24 -174.2(3) . . . . ?
C22 Fe3 Fe4 C23 -4.6(5) . . . . ?
C21 Fe3 Fe4 C23 128.9(5) . . . . ?
P3 Fe3 Fe4 C23 -130.4(4) . . . . ?
S4 Fe3 Fe4 C23 -60.2(4) . . . . ?
S6 Fe3 Fe4 C23 52.6(4) . . . . ?
C22 Fe3 Fe4 P4 -130.7(4) . . . . ?
C21 Fe3 Fe4 P4 2.8(3) . . . . ?
P3 Fe3 Fe4 P4 103.48(9) . . . . ?
S4 Fe3 Fe4 P4 173.74(9) . . . . ?
S6 Fe3 Fe4 P4 -73.52(8) . . . . ?
C22 Fe3 Fe4 S6 -57.1(4) . . . . ?
C21 Fe3 Fe4 S6 76.3(3) . . . . ?
P3 Fe3 Fe4 S6 177.01(8) . . . . ?
S4 Fe3 Fe4 S6 -112.73(8) . . . . ?
C22 Fe3 Fe4 S4 55.6(4) . . . . ?
C21 Fe3 Fe4 S4 -170.9(3) . . . . ?
P3 Fe3 Fe4 S4 -70.26(8) . . . . ?
S6 Fe3 Fe4 S4 112.73(8) . . . . ?
C9 Fe1 P1 C4 87.8(5) . . . . ?
C10 Fe1 P1 C4 -8.8(5) . . . . ?
S3 Fe1 P1 C4 -137.8(10) . . . . ?
S1 Fe1 P1 C4 -177.9(6) . . . . ?
S1' Fe1 P1 C4 -174.9(6) . . . . ?
S3' Fe1 P1 C4 -98.5(6) . . . . ?
Fe2 Fe1 P1 C4 -124.5(4) . . . . ?
C9 Fe1 P1 C5 -152.2(4) . . . . ?
C10 Fe1 P1 C5 111.2(4) . . . . ?
S3 Fe1 P1 C5 -17.8(11) . . . . ?
S1 Fe1 P1 C5 -57.9(5) . . . . ?
S1' Fe1 P1 C5 -54.9(5) . . . . ?
S3' Fe1 P1 C5 21.5(6) . . . . ?
Fe2 Fe1 P1 C5 -4.5(3) . . . . ?
C9 Fe1 P1 C3 -31.9(4) . . . . ?
C10 Fe1 P1 C3 -128.4(4) . . . . ?
S3 Fe1 P1 C3 102.5(10) . . . . ?
S1 Fe1 P1 C3 62.4(5) . . . . ?
S1' Fe1 P1 C3 65.4(5) . . . . ?
S3' Fe1 P1 C3 141.8(5) . . . . ?
Fe2 Fe1 P1 C3 115.8(3) . . . . ?
C22 Fe3 P3 C17 -30.7(4) . . . . ?
C21 Fe3 P3 C17 -127.2(4) . . . . ?
S4 Fe3 P3 C17 65.0(3) . . . . ?
S6 Fe3 P3 C17 127.9(4) . . . . ?
Fe4 Fe3 P3 C17 116.3(3) . . . . ?
C22 Fe3 P3 C15 -150.4(4) . . . . ?
C21 Fe3 P3 C15 113.1(4) . . . . ?
S4 Fe3 P3 C15 -54.6(3) . . . . ?
S6 Fe3 P3 C15 8.2(5) . . . . ?
Fe4 Fe3 P3 C15 -3.4(3) . . . . ?
C22 Fe3 P3 C16 89.1(4) . . . . ?
C21 Fe3 P3 C16 -7.4(4) . . . . ?
S4 Fe3 P3 C16 -175.2(3) . . . . ?
S6 Fe3 P3 C16 -112.3(4) . . . . ?
Fe4 Fe3 P3 C16 -123.9(3) . . . . ?
C24 Fe4 P4 C20 -107.9(6) . . . . ?
C23 Fe4 P4 C20 -14.9(6) . . . . ?
S6 Fe4 P4 C20 84.3(6) . . . . ?
S4 Fe4 P4 C20 155.8(6) . . . . ?
Fe3 Fe4 P4 C20 136.6(6) . . . . ?
C24 Fe4 P4 C18 129.5(6) . . . . ?
C23 Fe4 P4 C18 -137.6(6) . . . . ?
S6 Fe4 P4 C18 -38.3(5) . . . . ?
S4 Fe4 P4 C18 33.1(6) . . . . ?
Fe3 Fe4 P4 C18 13.9(5) . . . . ?
C24 Fe4 P4 C19 12.4(4) . . . . ?
C23 Fe4 P4 C19 105.4(4) . . . . ?
S6 Fe4 P4 C19 -155.4(4) . . . . ?
S4 Fe4 P4 C19 -83.9(5) . . . . ?
Fe3 Fe4 P4 C19 -103.1(4) . . . . ?
C22 Fe3 S4 C13 -36.0(3) . . . . ?
C21 Fe3 S4 C13 151.7(12) . . . . ?
P3 Fe3 S4 C13 -130.1(3) . . . . ?
S6 Fe3 S4 C13 60.9(3) . . . . ?
Fe4 Fe3 S4 C13 110.2(3) . . . . ?
C22 Fe3 S4 Fe4 -146.2(2) . . . . ?
C21 Fe3 S4 Fe4 41.5(12) . . . . ?
P3 Fe3 S4 Fe4 119.70(6) . . . . ?
S6 Fe3 S4 Fe4 -49.34(6) . . . . ?
C24 Fe4 S4 C13 138.9(3) . . . . ?
C23 Fe4 S4 C13 45.9(3) . . . . ?
P4 Fe4 S4 C13 -124.6(4) . . . . ?
S6 Fe4 S4 C13 -52.9(3) . . . . ?
Fe3 Fe4 S4 C13 -102.5(3) . . . . ?
C24 Fe4 S4 Fe3 -118.6(2) . . . . ?
C23 Fe4 S4 Fe3 148.4(2) . . . . ?
P4 Fe4 S4 Fe3 -22.1(3) . . . . ?
S6 Fe4 S4 Fe3 49.60(6) . . . . ?
C24 Fe4 S6 C14 132.6(12) . . . . ?
C23 Fe4 S6 C14 -45.0(4) . . . . ?
P4 Fe4 S6 C14 -137.7(3) . . . . ?
S4 Fe4 S6 C14 57.3(3) . . . . ?
Fe3 Fe4 S6 C14 106.7(3) . . . . ?
C24 Fe4 S6 Fe3 26.0(12) . . . . ?
C23 Fe4 S6 Fe3 -151.7(2) . . . . ?
P4 Fe4 S6 Fe3 115.68(7) . . . . ?
S4 Fe4 S6 Fe3 -49.35(6) . . . . ?
C22 Fe3 S6 C14 37.9(3) . . . . ?
C21 Fe3 S6 C14 134.8(3) . . . . ?
P3 Fe3 S6 C14 -120.6(4) . . . . ?
S4 Fe3 S6 C14 -57.7(3) . . . . ?
Fe4 Fe3 S6 C14 -107.6(3) . . . . ?
C22 Fe3 S6 Fe4 145.4(2) . . . . ?
C21 Fe3 S6 Fe4 -117.6(2) . . . . ?
P3 Fe3 S6 Fe4 -13.0(4) . . . . ?
S4 Fe3 S6 Fe4 49.88(6) . . . . ?
C12 Fe2 P2 C7 103.4(7) . . . . ?
C11 Fe2 P2 C7 12.2(6) . . . . ?
P2' Fe2 P2 C7 157.1(9) . . . . ?
S3' Fe2 P2 C7 -158.5(6) . . . . ?
S1' Fe2 P2 C7 -65.9(15) . . . . ?
S1 Fe2 P2 C7 -76.8(16) . . . . ?
S3 Fe2 P2 C7 -154.8(6) . . . . ?
Fe1 Fe2 P2 C7 -102.3(6) . . . . ?
C12 Fe2 P2 C6 -136.3(7) . . . . ?
C11 Fe2 P2 C6 132.6(7) . . . . ?
P2' Fe2 P2 C6 -82.6(9) . . . . ?
S3' Fe2 P2 C6 -38.1(6) . . . . ?
S1' Fe2 P2 C6 54.5(15) . . . . ?
S1 Fe2 P2 C6 43.6(17) . . . . ?
S3 Fe2 P2 C6 -34.4(6) . . . . ?
Fe1 Fe2 P2 C6 18.0(6) . . . . ?
C12 Fe2 P2 C8 -17.7(7) . . . . ?
C11 Fe2 P2 C8 -108.8(6) . . . . ?
P2' Fe2 P2 C8 36.0(8) . . . . ?
S3' Fe2 P2 C8 80.5(6) . . . . ?
S1' Fe2 P2 C8 173.1(15) . . . . ?
S1 Fe2 P2 C8 162.1(16) . . . . ?
S3 Fe2 P2 C8 84.1(6) . . . . ?
Fe1 Fe2 P2 C8 136.6(6) . . . . ?
C12 Fe2 P2' C8' -32.6(9) . . . . ?
C11 Fe2 P2' C8' -123.5(8) . . . . ?
S3' Fe2 P2' C8' 67.3(8) . . . . ?
S1' Fe2 P2' C8' 105(2) . . . . ?
S1 Fe2 P2' C8' 90.8(19) . . . . ?
S3 Fe2 P2' C8' 68.2(8) . . . . ?
P2 Fe2 P2' C8' -159.3(11) . . . . ?
Fe1 Fe2 P2' C8' 115.2(8) . . . . ?
C12 Fe2 P2' C6' -155.8(10) . . . . ?
C11 Fe2 P2' C6' 113.2(10) . . . . ?
S3' Fe2 P2' C6' -55.9(10) . . . . ?
S1' Fe2 P2' C6' -18(2) . . . . ?
S1 Fe2 P2' C6' -32(2) . . . . ?
S3 Fe2 P2' C6' -55.0(10) . . . . ?
P2 Fe2 P2' C6' 77.5(11) . . . . ?
Fe1 Fe2 P2' C6' -8.0(10) . . . . ?
C12 Fe2 P2' C7' 86.9(9) . . . . ?
C11 Fe2 P2' C7' -4.0(9) . . . . ?
S3' Fe2 P2' C7' -173.1(8) . . . . ?
S1' Fe2 P2' C7' -135(2) . . . . ?
S1 Fe2 P2' C7' -149.7(19) . . . . ?
S3 Fe2 P2' C7' -172.2(8) . . . . ?
P2 Fe2 P2' C7' -39.8(10) . . . . ?
Fe1 Fe2 P2' C7' -125.2(8) . . . . ?
C10 Fe1 C9 O1 -145(13) . . . . ?
S3 Fe1 C9 O1 -49(13) . . . . ?
P1 Fe1 C9 O1 125(13) . . . . ?
S1 Fe1 C9 O1 35(13) . . . . ?
S1' Fe1 C9 O1 38(13) . . . . ?
S3' Fe1 C9 O1 -53(13) . . . . ?
Fe2 Fe1 C9 O1 -5(13) . . . . ?
C9 Fe1 C10 O2 -124(45) . . . . ?
S3 Fe1 C10 O2 143(45) . . . . ?
P1 Fe1 C10 O2 -30(45) . . . . ?
S1 Fe1 C10 O2 55(46) . . . . ?
S1' Fe1 C10 O2 43(46) . . . . ?
S3' Fe1 C10 O2 131(45) . . . . ?
Fe2 Fe1 C10 O2 83(45) . . . . ?
C12 Fe2 C11 O3 11(31) . . . . ?
P2' Fe2 C11 O3 98(31) . . . . ?
S3' Fe2 C11 O3 159(30) . . . . ?
S1' Fe2 C11 O3 -93(31) . . . . ?
S1 Fe2 C11 O3 -91(31) . . . . ?
S3 Fe2 C11 O3 -140(30) . . . . ?
P2 Fe2 C11 O3 108(31) . . . . ?
Fe1 Fe2 C11 O3 -143(31) . . . . ?
C11 Fe2 C12 O4 16(40) . . . . ?
P2' Fe2 C12 O4 -85(40) . . . . ?
S3' Fe2 C12 O4 -158(40) . . . . ?
S1' Fe2 C12 O4 105(40) . . . . ?
S1 Fe2 C12 O4 109(40) . . . . ?
S3 Fe2 C12 O4 -171(100) . . . . ?
P2 Fe2 C12 O4 -71(40) . . . . ?
Fe1 Fe2 C12 O4 154(39) . . . . ?
C14 S5 C13 S4 65.7(5) . . . . ?
Fe3 S4 C13 S5 -78.2(4) . . . . ?
Fe4 S4 C13 S5 -3.0(5) . . . . ?
C13 S5 C14 S6 -60.8(5) . . . . ?
Fe4 S6 C14 S5 -7.3(5) . . . . ?
Fe3 S6 C14 S5 69.0(4) . . . . ?
C22 Fe3 C21 O5 -98(23) . . . . ?
P3 Fe3 C21 O5 -4(23) . . . . ?
S4 Fe3 C21 O5 74(23) . . . . ?
S6 Fe3 C21 O5 165(23) . . . . ?
Fe4 Fe3 C21 O5 111(22) . . . . ?
C21 Fe3 C22 O6 -132(7) . . . . ?
P3 Fe3 C22 O6 137(7) . . . . ?
S4 Fe3 C22 O6 49(7) . . . . ?
S6 Fe3 C22 O6 -38(7) . . . . ?
Fe4 Fe3 C22 O6 6(7) . . . . ?
C24 Fe4 C23 O7 41(11) . . . . ?
P4 Fe4 C23 O7 -51(11) . . . . ?
S6 Fe4 C23 O7 -140(11) . . . . ?
S4 Fe4 C23 O7 132(11) . . . . ?
Fe3 Fe4 C23 O7 179(100) . . . . ?
C23 Fe4 C24 O8 27(100) . . . . ?
P4 Fe4 C24 O8 120(100) . . . . ?
S6 Fe4 C24 O8 -151(100) . . . . ?
S4 Fe4 C24 O8 -76(100) . . . . ?
Fe3 Fe4 C24 O8 -128(100) . . . . ?
F7 B2 F5 F7 180.000(1) . . . 3_666 ?
F8 B2 F5 F7 51.3(6) . . . 3_666 ?
F8 B2 F5 F7 -128.7(6) 3_666 . . 3_666 ?
F6 B2 F5 F7 119.6(6) 3_666 . . 3_666 ?
F6 B2 F5 F7 -60.4(6) . . . 3_666 ?
F5 B2 F5 F7 -135(100) 3_666 . . 3_666 ?
F7 B2 F6 F7 180.000(2) . . . 3_666 ?
F8 B2 F6 F7 -27.7(7) . . . 3_666 ?
F8 B2 F6 F7 152.3(7) 3_666 . . 3_666 ?
F6 B2 F6 F7 -137(100) 3_666 . . 3_666 ?
F5 B2 F6 F7 72.9(5) . . . 3_666 ?
F5 B2 F6 F7 -107.1(5) 3_666 . . 3_666 ?
F7 B2 F6 F8 -152.3(7) 3_666 . . 3_666 ?
F7 B2 F6 F8 27.7(7) . . . 3_666 ?
F8 B2 F6 F8 180.000(8) . . . 3_666 ?
F6 B2 F6 F8 71(100) 3_666 . . 3_666 ?
F5 B2 F6 F8 -79.5(5) . . . 3_666 ?
F5 B2 F6 F8 100.5(5) 3_666 . . 3_666 ?
F7 B2 F7 F8 -79(100) 3_666 . . 3_666 ?
F8 B2 F7 F8 180.000(3) . . . 3_666 ?
F6 B2 F7 F8 148.0(8) 3_666 . . 3_666 ?
F6 B2 F7 F8 -32.0(8) . . . 3_666 ?
F5 B2 F7 F8 70.2(7) . . . 3_666 ?
F5 B2 F7 F8 -109.8(7) 3_666 . . 3_666 ?
F7 B2 F7 F6 133(100) 3_666 . . 3_666 ?
F8 B2 F7 F6 32.0(8) . . . 3_666 ?
F8 B2 F7 F6 -148.0(8) 3_666 . . 3_666 ?
F6 B2 F7 F6 180.000(3) . . . 3_666 ?
F5 B2 F7 F6 -77.8(6) . . . 3_666 ?
F5 B2 F7 F6 102.2(6) 3_666 . . 3_666 ?
F7 B2 F7 F5 31(100) 3_666 . . 3_666 ?
F8 B2 F7 F5 -70.2(7) . . . 3_666 ?
F8 B2 F7 F5 109.8(7) 3_666 . . 3_666 ?
F6 B2 F7 F5 -102.2(6) 3_666 . . 3_666 ?
F6 B2 F7 F5 77.8(6) . . . 3_666 ?
F5 B2 F7 F5 180.0 . . . 3_666 ?
F7 B2 F8 F7 180.000(2) . . . 3_666 ?
F8 B2 F8 F7 81(100) 3_666 . . 3_666 ?
F6 B2 F8 F7 -149.9(8) 3_666 . . 3_666 ?
F6 B2 F8 F7 30.1(8) . . . 3_666 ?
F5 B2 F8 F7 -67.9(6) . . . 3_666 ?
F5 B2 F8 F7 112.1(6) 3_666 . . 3_666 ?
F7 B2 F8 F6 149.9(8) 3_666 . . 3_666 ?
F7 B2 F8 F6 -30.1(8) . . . 3_666 ?
F8 B2 F8 F6 -129(100) 3_666 . . 3_666 ?
F6 B2 F8 F6 180.000(5) . . . 3_666 ?
F5 B2 F8 F6 81.9(5) . . . 3_666 ?
F5 B2 F8 F6 -98.1(5) 3_666 . . 3_666 ?
F9 B3 F9 F12 68.4(12) 3_676 . . 3_676 ?
F12 B3 F9 F12 180.0 . . . 3_676 ?
F11 B3 F9 F12 124.2(9) 3_676 . . 3_676 ?
F11 B3 F9 F12 -55.8(9) . . . 3_676 ?
F10 B3 F9 F12 -120.7(9) 3_676 . . 3_676 ?
F10 B3 F9 F12 59.3(9) . . . 3_676 ?
F9 B3 F9 F11 -55.7(7) 3_676 . . 3_676 ?
F12 B3 F9 F11 -124.2(9) 3_676 . . 3_676 ?
F12 B3 F9 F11 55.8(9) . . . 3_676 ?
F11 B3 F9 F11 180.000(3) . . . 3_676 ?
F10 B3 F9 F11 115.1(8) 3_676 . . 3_676 ?
F10 B3 F9 F11 -64.9(8) . . . 3_676 ?
F9 B3 F9 F10 -170.9(9) 3_676 . . 3_676 ?
F12 B3 F9 F10 120.7(9) 3_676 . . 3_676 ?
F12 B3 F9 F10 -59.3(9) . . . 3_676 ?
F11 B3 F9 F10 -115.1(8) 3_676 . . 3_676 ?
F11 B3 F9 F10 64.9(8) . . . 3_676 ?
F10 B3 F9 F10 180.000(5) . . . 3_676 ?
F9 B3 F10 F9 180.000(5) . . . 3_676 ?
F12 B3 F10 F9 -127.7(8) 3_676 . . 3_676 ?
F12 B3 F10 F9 52.3(8) . . . 3_676 ?
F11 B3 F10 F9 122.0(7) 3_676 . . 3_676 ?
F11 B3 F10 F9 -58.0(7) . . . 3_676 ?
F10 B3 F10 F9 112(100) 3_676 . . 3_676 ?
F9 B3 F10 F12 -52.3(8) . . . 3_676 ?
F9 B3 F10 F12 127.7(8) 3_676 . . 3_676 ?
F12 B3 F10 F12 180.000(9) . . . 3_676 ?
F11 B3 F10 F12 -110.3(6) 3_676 . . 3_676 ?
F11 B3 F10 F12 69.7(6) . . . 3_676 ?
F10 B3 F10 F12 -120(100) 3_676 . . 3_676 ?
F9 B3 F10 F11 58.0(7) . . . 3_676 ?
F9 B3 F10 F11 -122.0(7) 3_676 . . 3_676 ?
F12 B3 F10 F11 110.3(6) 3_676 . . 3_676 ?
F12 B3 F10 F11 -69.7(6) . . . 3_676 ?
F11 B3 F10 F11 180.000(3) . . . 3_676 ?
F10 B3 F10 F11 -10(100) 3_676 . . 3_676 ?
F9 B3 F11 F9 180.000(4) . . . 3_676 ?
F12 B3 F11 F9 129.9(8) 3_676 . . 3_676 ?
F12 B3 F11 F9 -50.1(8) . . . 3_676 ?
F11 B3 F11 F9 6(100) 3_676 . . 3_676 ?
F10 B3 F11 F9 -120.8(7) 3_676 . . 3_676 ?
F10 B3 F11 F9 59.2(7) . . . 3_676 ?
F9 B3 F11 F12 50.1(8) . . . 3_676 ?
F9 B3 F11 F12 -129.9(8) 3_676 . . 3_676 ?
F12 B3 F11 F12 180.000(10) . . . 3_676 ?
F11 B3 F11 F12 -124(100) 3_676 . . 3_676 ?
F10 B3 F11 F12 109.3(6) 3_676 . . 3_676 ?
F10 B3 F11 F12 -70.7(6) . . . 3_676 ?
F9 B3 F11 F10 -59.2(7) . . . 3_676 ?
F9 B3 F11 F10 120.8(7) 3_676 . . 3_676 ?
F12 B3 F11 F10 -109.3(6) 3_676 . . 3_676 ?
F12 B3 F11 F10 70.7(6) . . . 3_676 ?
F11 B3 F11 F10 126(87) 3_676 . . 3_676 ?
F10 B3 F11 F10 180.000(4) . . . 3_676 ?
F9 B3 F12 F9 180.000(2) . . . 3_676 ?
F12 B3 F12 F9 -25(97) 3_676 . . 3_676 ?
F11 B3 F12 F9 -128.0(9) 3_676 . . 3_676 ?
F11 B3 F12 F9 52.0(9) . . . 3_676 ?
F10 B3 F12 F9 124.5(8) 3_676 . . 3_676 ?
F10 B3 F12 F9 -55.5(8) . . . 3_676 ?
F9 B3 F12 F11 -52.0(9) . . . 3_676 ?
F9 B3 F12 F11 128.0(9) 3_676 . . 3_676 ?
F12 B3 F12 F11 103(97) 3_676 . . 3_676 ?
F11 B3 F12 F11 180.000(9) . . . 3_676 ?
F10 B3 F12 F11 -107.5(6) 3_676 . . 3_676 ?
F10 B3 F12 F11 72.5(6) . . . 3_676 ?
F9 B3 F12 F10 55.5(8) . . . 3_676 ?
F9 B3 F12 F10 -124.5(8) 3_676 . . 3_676 ?
F12 B3 F12 F10 -150(97) 3_676 . . 3_676 ?
F11 B3 F12 F10 107.5(6) 3_676 . . 3_676 ?
F11 B3 F12 F10 -72.5(6) . . . 3_676 ?
F10 B3 F12 F10 180.000(13) . . . 3_676 ?
C9 Fe1 S1 C1 -26.5(10) . . . . ?
C10 Fe1 S1 C1 154(2) . . . . ?
S3 Fe1 S1 C1 65.3(9) . . . . ?
P1 Fe1 S1 C1 -120.2(9) . . . . ?
S1' Fe1 S1 C1 -163(14) . . . . ?
S3' Fe1 S1 C1 78.4(9) . . . . ?
Fe2 Fe1 S1 C1 122.9(12) . . . . ?
C9 Fe1 S1 Fe2 -149.4(4) . . . . ?
C10 Fe1 S1 Fe2 31(3) . . . . ?
S3 Fe1 S1 Fe2 -57.6(3) . . . . ?
P1 Fe1 S1 Fe2 116.9(3) . . . . ?
S1' Fe1 S1 Fe2 74(13) . . . . ?
S3' Fe1 S1 Fe2 -44.5(3) . . . . ?
C12 Fe2 S1 C1 49.0(14) . . . . ?
C11 Fe2 S1 C1 141.2(13) . . . . ?
P2' Fe2 S1 C1 -73(2) . . . . ?
S3' Fe2 S1 C1 -50.1(13) . . . . ?
S1' Fe2 S1 C1 163(14) . . . . ?
S3 Fe2 S1 C1 -49.5(13) . . . . ?
P2 Fe2 S1 C1 -130.8(12) . . . . ?
Fe1 Fe2 S1 C1 -100.8(14) . . . . ?
C12 Fe2 S1 Fe1 149.8(4) . . . . ?
C11 Fe2 S1 Fe1 -118.0(4) . . . . ?
P2' Fe2 S1 Fe1 28(2) . . . . ?
S3' Fe2 S1 Fe1 50.7(4) . . . . ?
S1' Fe2 S1 Fe1 -96(12) . . . . ?
S3 Fe2 S1 Fe1 51.3(3) . . . . ?
P2 Fe2 S1 Fe1 -30.0(17) . . . . ?
Fe1 S1 C1 S2 -83.5(12) . . . . ?
Fe2 S1 C1 S2 -5.0(17) . . . . ?
S3 C2 S2 C1 -60.0(10) . . . . ?
S1 C1 S2 C2 66.8(11) . . . . ?
S2 C2 S3 Fe1 67.5(10) . . . . ?
S2 C2 S3 Fe2 -11.3(12) . . . . ?
C9 Fe1 S3 C2 36.7(6) . . . . ?
C10 Fe1 S3 C2 133.6(5) . . . . ?
P1 Fe1 S3 C2 -97.7(10) . . . . ?
S1 Fe1 S3 C2 -57.4(6) . . . . ?
S1' Fe1 S3 C2 -60.6(6) . . . . ?
S3' Fe1 S3 C2 -160.1(14) . . . . ?
Fe2 Fe1 S3 C2 -112.0(5) . . . . ?
C9 Fe1 S3 Fe2 148.7(3) . . . . ?
C10 Fe1 S3 Fe2 -114.4(2) . . . . ?
P1 Fe1 S3 Fe2 14.3(10) . . . . ?
S1 Fe1 S3 Fe2 54.6(4) . . . . ?
S1' Fe1 S3 Fe2 51.4(4) . . . . ?
S3' Fe1 S3 Fe2 -48.1(10) . . . . ?
C12 Fe2 S3 C2 -44.7(8) . . . . ?
C11 Fe2 S3 C2 106.3(14) . . . . ?
P2' Fe2 S3 C2 -130.6(6) . . . . ?
S3' Fe2 S3 C2 -126.8(13) . . . . ?
S1' Fe2 S3 C2 58.0(8) . . . . ?
S1 Fe2 S3 C2 55.6(8) . . . . ?
P2 Fe2 S3 C2 -143.1(6) . . . . ?
Fe1 Fe2 S3 C2 109.9(6) . . . . ?
C12 Fe2 S3 Fe1 -154.5(5) . . . . ?
C11 Fe2 S3 Fe1 -3.5(14) . . . . ?
P2' Fe2 S3 Fe1 119.57(19) . . . . ?
S3' Fe2 S3 Fe1 123.3(11) . . . . ?
S1' Fe2 S3 Fe1 -51.9(4) . . . . ?
S1 Fe2 S3 Fe1 -54.2(5) . . . . ?
P2 Fe2 S3 Fe1 107.01(13) . . . . ?
S2' C1' S1' Fe1 -78.5(13) . . . . ?
S2' C1' S1' Fe2 -6.4(15) . . . . ?
C9 Fe1 S1' C1' -46.3(10) . . . . ?
C10 Fe1 S1' C1' 146.5(17) . . . . ?
S3 Fe1 S1' C1' 45.5(9) . . . . ?
P1 Fe1 S1' C1' -139.6(9) . . . . ?
S1 Fe1 S1' C1' -2(12) . . . . ?
S3' Fe1 S1' C1' 58.7(9) . . . . ?
Fe2 Fe1 S1' C1' 100.5(10) . . . . ?
C9 Fe1 S1' Fe2 -146.8(4) . . . . ?
C10 Fe1 S1' Fe2 46(2) . . . . ?
S3 Fe1 S1' Fe2 -55.0(3) . . . . ?
P1 Fe1 S1' Fe2 119.9(3) . . . . ?
S1 Fe1 S1' Fe2 -103(13) . . . . ?
S3' Fe1 S1' Fe2 -41.8(3) . . . . ?
C12 Fe2 S1' C1' 46.2(11) . . . . ?
C11 Fe2 S1' C1' 137.6(10) . . . . ?
P2' Fe2 S1' C1' -90(2) . . . . ?
S3' Fe2 S1' C1' -53.8(10) . . . . ?
S1 Fe2 S1' C1' -20(12) . . . . ?
S3 Fe2 S1' C1' -52.8(9) . . . . ?
P2 Fe2 S1' C1' -144.7(9) . . . . ?
Fe1 Fe2 S1' C1' -101.5(11) . . . . ?
C12 Fe2 S1' Fe1 147.8(4) . . . . ?
C11 Fe2 S1' Fe1 -120.9(4) . . . . ?
P2' Fe2 S1' Fe1 11(2) . . . . ?
S3' Fe2 S1' Fe1 47.7(4) . . . . ?
S1 Fe2 S1' Fe1 81(12) . . . . ?
S3 Fe2 S1' Fe1 48.8(3) . . . . ?
P2 Fe2 S1' Fe1 -43.2(15) . . . . ?
S1' C1' S2' C2' 67.9(13) . . . . ?
S3' C2' S2' C1' -60.9(10) . . . . ?
S2' C2' S3' Fe2 -4.9(10) . . . . ?
S2' C2' S3' Fe1 69.0(9) . . . . ?
C12 Fe2 S3' C2' -44.5(8) . . . . ?
C11 Fe2 S3' C2' 168.5(14) . . . . ?
P2' Fe2 S3' C2' -128.3(6) . . . . ?
S1' Fe2 S3' C2' 60.3(7) . . . . ?
S1 Fe2 S3' C2' 58.0(7) . . . . ?
S3 Fe2 S3' C2' 55.6(11) . . . . ?
P2 Fe2 S3' C2' -140.6(6) . . . . ?
Fe1 Fe2 S3' C2' 105.1(6) . . . . ?
C12 Fe2 S3' Fe1 -149.6(5) . . . . ?
C11 Fe2 S3' Fe1 63.5(14) . . . . ?
P2' Fe2 S3' Fe1 126.60(19) . . . . ?
S1' Fe2 S3' Fe1 -44.7(4) . . . . ?
S1 Fe2 S3' Fe1 -47.1(5) . . . . ?
S3 Fe2 S3' Fe1 -49.5(10) . . . . ?
P2 Fe2 S3' Fe1 114.32(12) . . . . ?
C9 Fe1 S3' C2' 38.5(5) . . . . ?
C10 Fe1 S3' C2' 135.4(5) . . . . ?
S3 Fe1 S3' C2' 21.1(10) . . . . ?
P1 Fe1 S3' C2' -135.0(5) . . . . ?
S1 Fe1 S3' C2' -55.2(6) . . . . ?
S1' Fe1 S3' C2' -59.0(6) . . . . ?
Fe2 Fe1 S3' C2' -103.7(5) . . . . ?
C9 Fe1 S3' Fe2 142.1(3) . . . . ?
C10 Fe1 S3' Fe2 -121.0(2) . . . . ?
S3 Fe1 S3' Fe2 124.7(11) . . . . ?
P1 Fe1 S3' Fe2 -31.4(5) . . . . ?
S1 Fe1 S3' Fe2 48.5(4) . . . . ?
S1' Fe1 S3' Fe2 44.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.152
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1427572'
_audit_update_record             
;
2015-09-25 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'compound 8'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H22 D F3 Fe2 O7 P2 S4'
_chemical_formula_weight         651.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.214(2)
_cell_length_b                   18.025(4)
_cell_length_c                   13.720(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.30(3)
_cell_angle_gamma                90.00
_cell_volume                     2565.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6795
_cell_measurement_theta_min      1.9623
_cell_measurement_theta_max      27.8984

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7360
_exptl_absorpt_correction_T_max  0.8281
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25386
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.85
_reflns_number_total             6063
_reflns_number_gt                4668
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1031P)²+0.1742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6063
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57275(6) 0.07601(3) 0.32266(4) 0.0426(2) Uani 1 1 d . . .
Fe2 Fe 0.37745(5) 0.08773(3) 0.14594(4) 0.0419(2) Uani 1 1 d . . .
P1 P 0.72314(11) 0.16110(6) 0.32816(10) 0.0541(3) Uani 1 1 d . . .
P2 P 0.21341(11) 0.15045(7) 0.16461(9) 0.0549(3) Uani 1 1 d . . .
S1 S 0.57137(10) 0.03786(5) 0.16470(8) 0.0464(3) Uani 1 1 d . . .
S2 S 0.53941(14) -0.11864(7) 0.24708(11) 0.0704(4) Uani 1 1 d . . .
S3 S 0.38341(10) 0.01277(6) 0.28017(8) 0.0482(3) Uani 1 1 d . . .
O1 O 0.5377(4) 0.1425(2) 0.5036(3) 0.0842(12) Uani 1 1 d . . .
O2 O 0.7629(4) -0.0280(2) 0.4592(3) 0.0870(12) Uani 1 1 d . . .
O3 O 0.2150(4) -0.0116(2) -0.0167(3) 0.0825(11) Uani 1 1 d . . .
O4 O 0.4006(4) 0.20157(19) 0.0028(3) 0.0725(10) Uani 1 1 d . . .
C1 C 0.5506(4) 0.1176(3) 0.4322(3) 0.0554(11) Uani 1 1 d . . .
C2 C 0.6870(5) 0.0107(2) 0.4046(4) 0.0582(11) Uani 1 1 d . . .
C3 C 0.2753(4) 0.0289(3) 0.0446(4) 0.0558(10) Uani 1 1 d . . .
C4 C 0.3915(4) 0.1573(2) 0.0590(3) 0.0505(10) Uani 1 1 d . . .
C5 C 0.5641(5) -0.0635(2) 0.1493(4) 0.0586(11) Uani 1 1 d . . .
H5A H 0.4953 -0.0748 0.0824 0.070 Uiso 1 1 calc R . .
H5B H 0.6440 -0.0796 0.1441 0.070 Uiso 1 1 calc R . .
C6 C 0.3917(5) -0.0845(2) 0.2449(4) 0.0612(12) Uani 1 1 d . . .
H6A H 0.3664 -0.1148 0.2923 0.073 Uiso 1 1 calc R . .
H6B H 0.3277 -0.0920 0.1745 0.073 Uiso 1 1 calc R . .
C7 C 0.6841(5) 0.2144(3) 0.2090(4) 0.0749(15) Uani 1 1 d . . .
H7A H 0.7572 0.2439 0.2132 0.112 Uiso 1 1 calc R . .
H7B H 0.6122 0.2462 0.2004 0.112 Uiso 1 1 calc R . .
H7C H 0.6623 0.1814 0.1498 0.112 Uiso 1 1 calc R . .
C8 C 0.7542(6) 0.2338(3) 0.4277(5) 0.0857(17) Uani 1 1 d . . .
H8A H 0.8190 0.2669 0.4234 0.128 Uiso 1 1 calc R . .
H8B H 0.7836 0.2116 0.4965 0.128 Uiso 1 1 calc R . .
H8C H 0.6762 0.2609 0.4156 0.128 Uiso 1 1 calc R . .
C9 C 0.8809(5) 0.1248(4) 0.3501(6) 0.0892(18) Uani 1 1 d . . .
H9A H 0.8750 0.0901 0.2955 0.134 Uiso 1 1 calc R . .
H9B H 0.9148 0.1003 0.4172 0.134 Uiso 1 1 calc R . .
H9C H 0.9372 0.1648 0.3495 0.134 Uiso 1 1 calc R . .
C10 C 0.2391(6) 0.1745(4) 0.2996(4) 0.097(2) Uani 1 1 d . . .
H10A H 0.1618 0.1958 0.3019 0.145 Uiso 1 1 calc R . .
H10B H 0.3082 0.2098 0.3258 0.145 Uiso 1 1 calc R . .
H10C H 0.2610 0.1306 0.3425 0.145 Uiso 1 1 calc R . .
C11 C 0.1738(5) 0.2387(3) 0.0949(5) 0.0823(16) Uani 1 1 d . . .
H11A H 0.0994 0.2597 0.1029 0.123 Uiso 1 1 calc R . .
H11B H 0.1558 0.2308 0.0215 0.123 Uiso 1 1 calc R . .
H11C H 0.2454 0.2721 0.1236 0.123 Uiso 1 1 calc R . .
C12 C 0.0610(5) 0.1016(4) 0.1149(5) 0.0845(17) Uani 1 1 d . . .
H12A H 0.0731 0.0520 0.1423 0.127 Uiso 1 1 calc R . .
H12B H 0.0291 0.1000 0.0394 0.127 Uiso 1 1 calc R . .
H12C H 0.0000 0.1270 0.1367 0.127 Uiso 1 1 calc R . .
S4 S 1.00617(12) 0.14763(8) 0.79205(11) 0.0665(4) Uani 1 1 d . . .
F1 F 1.0319(6) 0.0922(3) 0.6276(4) 0.149(2) Uani 1 1 d . . .
F2 F 0.9810(7) 0.0149(2) 0.7177(5) 0.181(3) Uani 1 1 d . . .
F3 F 0.8364(5) 0.0924(3) 0.6257(4) 0.1438(19) Uani 1 1 d . . .
O5 O 0.9235(5) 0.1264(3) 0.8451(4) 0.1078(15) Uani 1 1 d . . .
O6 O 0.9744(4) 0.2167(2) 0.7368(4) 0.1013(15) Uani 1 1 d . . .
O7 O 1.1423(4) 0.1367(4) 0.8478(4) 0.131(2) Uani 1 1 d . . .
C13 C 0.9652(8) 0.0814(3) 0.6875(6) 0.094(2) Uani 1 1 d . . .
D D 0.461(4) 0.137(2) 0.247(3) 0.052(12) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.779(5) . ?
Fe1 C2 1.789(5) . ?
Fe1 P1 2.2597(13) . ?
Fe1 S1 2.2681(12) . ?
Fe1 S3 2.2821(12) . ?
Fe1 Fe2 2.5866(13) . ?
Fe1 D 1.70(4) . ?
Fe2 C3 1.778(5) . ?
Fe2 C4 1.779(5) . ?
Fe2 P2 2.2550(13) . ?
Fe2 S3 2.2646(12) . ?
Fe2 S1 2.2756(12) . ?
Fe2 D 1.61(4) . ?
P1 C7 1.801(5) . ?
P1 C9 1.801(5) . ?
P1 C8 1.828(5) . ?
P2 C12 1.810(5) . ?
P2 C10 1.815(5) . ?
P2 C11 1.822(6) . ?
S1 C5 1.838(4) . ?
S2 C6 1.757(5) . ?
S2 C5 1.774(5) . ?
S3 C6 1.830(4) . ?
O1 C1 1.135(5) . ?
O2 C2 1.134(5) . ?
O3 C3 1.125(5) . ?
O4 C4 1.140(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
S4 O6 1.430(4) . ?
S4 O5 1.431(4) . ?
S4 O7 1.439(4) . ?
S4 C13 1.787(7) . ?
F1 C13 1.319(7) . ?
F2 C13 1.259(7) . ?
F3 C13 1.383(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 92.5(2) . . ?
C1 Fe1 P1 91.58(16) . . ?
C2 Fe1 P1 94.49(16) . . ?
C1 Fe1 S1 169.21(14) . . ?
C2 Fe1 S1 98.30(15) . . ?
P1 Fe1 S1 88.40(5) . . ?
C1 Fe1 S3 90.66(15) . . ?
C2 Fe1 S3 101.94(15) . . ?
P1 Fe1 S3 163.30(5) . . ?
S1 Fe1 S3 86.34(5) . . ?
C1 Fe1 Fe2 114.68(14) . . ?
C2 Fe1 Fe2 142.44(14) . . ?
P1 Fe1 Fe2 109.37(4) . . ?
S1 Fe1 Fe2 55.44(3) . . ?
S3 Fe1 Fe2 55.01(4) . . ?
C1 Fe1 D 86.4(13) . . ?
C2 Fe1 D 178.1(13) . . ?
P1 Fe1 D 87.0(14) . . ?
S1 Fe1 D 82.9(13) . . ?
S3 Fe1 D 76.6(14) . . ?
Fe2 Fe1 D 37.5(14) . . ?
C3 Fe2 C4 95.2(2) . . ?
C3 Fe2 P2 94.41(15) . . ?
C4 Fe2 P2 90.36(15) . . ?
C3 Fe2 S3 95.25(15) . . ?
C4 Fe2 S3 169.54(14) . . ?
P2 Fe2 S3 88.88(5) . . ?
C3 Fe2 S1 99.04(15) . . ?
C4 Fe2 S1 91.74(14) . . ?
P2 Fe2 S1 166.14(5) . . ?
S3 Fe2 S1 86.58(5) . . ?
C3 Fe2 Fe1 138.53(15) . . ?
C4 Fe2 Fe1 115.31(14) . . ?
P2 Fe2 Fe1 111.81(4) . . ?
S3 Fe2 Fe1 55.65(3) . . ?
S1 Fe2 Fe1 55.16(4) . . ?
C3 Fe2 D 172.9(14) . . ?
C4 Fe2 D 90.9(15) . . ?
P2 Fe2 D 81.8(14) . . ?
S3 Fe2 D 78.7(14) . . ?
S1 Fe2 D 84.5(14) . . ?
Fe1 Fe2 D 39.9(14) . . ?
C7 P1 C9 103.3(3) . . ?
C7 P1 C8 102.0(3) . . ?
C9 P1 C8 103.8(3) . . ?
C7 P1 Fe1 114.23(17) . . ?
C9 P1 Fe1 115.6(2) . . ?
C8 P1 Fe1 116.1(2) . . ?
C12 P2 C10 105.2(3) . . ?
C12 P2 C11 102.7(3) . . ?
C10 P2 C11 103.9(3) . . ?
C12 P2 Fe2 114.1(2) . . ?
C10 P2 Fe2 114.51(18) . . ?
C11 P2 Fe2 115.14(19) . . ?
C5 S1 Fe1 113.29(15) . . ?
C5 S1 Fe2 112.38(16) . . ?
Fe1 S1 Fe2 69.40(4) . . ?
C6 S2 C5 102.0(2) . . ?
C6 S3 Fe2 110.20(17) . . ?
C6 S3 Fe1 114.22(17) . . ?
Fe2 S3 Fe1 69.34(4) . . ?
O1 C1 Fe1 178.2(4) . . ?
O2 C2 Fe1 176.7(4) . . ?
O3 C3 Fe2 176.1(4) . . ?
O4 C4 Fe2 179.6(4) . . ?
S2 C5 S1 118.9(2) . . ?
S2 C5 H5A 107.6 . . ?
S1 C5 H5A 107.6 . . ?
S2 C5 H5B 107.6 . . ?
S1 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
S2 C6 S3 118.2(3) . . ?
S2 C6 H6A 107.8 . . ?
S3 C6 H6A 107.8 . . ?
S2 C6 H6B 107.8 . . ?
S3 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 S4 O5 115.0(3) . . ?
O6 S4 O7 113.7(3) . . ?
O5 S4 O7 117.0(3) . . ?
O6 S4 C13 102.7(3) . . ?
O5 S4 C13 102.1(3) . . ?
O7 S4 C13 103.5(4) . . ?
F2 C13 F1 107.6(6) . . ?
F2 C13 F3 108.7(7) . . ?
F1 C13 F3 107.7(6) . . ?
F2 C13 S4 114.2(6) . . ?
F1 C13 S4 111.6(5) . . ?
F3 C13 S4 106.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 Fe2 C3 -124.9(3) . . . . ?
C2 Fe1 Fe2 C3 7.6(4) . . . . ?
P1 Fe1 Fe2 C3 134.0(2) . . . . ?
S1 Fe1 Fe2 C3 60.1(2) . . . . ?
S3 Fe1 Fe2 C3 -52.7(2) . . . . ?
C1 Fe1 Fe2 C4 101.8(2) . . . . ?
C2 Fe1 Fe2 C4 -125.8(3) . . . . ?
P1 Fe1 Fe2 C4 0.60(16) . . . . ?
S1 Fe1 Fe2 C4 -73.26(15) . . . . ?
S3 Fe1 Fe2 C4 173.94(16) . . . . ?
C1 Fe1 Fe2 P2 0.42(18) . . . . ?
C2 Fe1 Fe2 P2 132.9(3) . . . . ?
P1 Fe1 Fe2 P2 -100.75(6) . . . . ?
S1 Fe1 Fe2 P2 -174.61(5) . . . . ?
S3 Fe1 Fe2 P2 72.59(6) . . . . ?
C1 Fe1 Fe2 S3 -72.18(17) . . . . ?
C2 Fe1 Fe2 S3 60.3(3) . . . . ?
P1 Fe1 Fe2 S3 -173.35(5) . . . . ?
S1 Fe1 Fe2 S3 112.80(5) . . . . ?
C1 Fe1 Fe2 S1 175.02(17) . . . . ?
C2 Fe1 Fe2 S1 -52.5(3) . . . . ?
P1 Fe1 Fe2 S1 73.85(5) . . . . ?
S3 Fe1 Fe2 S1 -112.80(5) . . . . ?
C1 Fe1 P1 C7 -120.9(3) . . . . ?
C2 Fe1 P1 C7 146.6(3) . . . . ?
S1 Fe1 P1 C7 48.4(2) . . . . ?
S3 Fe1 P1 C7 -23.2(3) . . . . ?
Fe2 Fe1 P1 C7 -4.0(2) . . . . ?
C1 Fe1 P1 C9 119.4(3) . . . . ?
C2 Fe1 P1 C9 26.8(3) . . . . ?
S1 Fe1 P1 C9 -71.4(3) . . . . ?
S3 Fe1 P1 C9 -143.0(3) . . . . ?
Fe2 Fe1 P1 C9 -123.7(3) . . . . ?
C1 Fe1 P1 C8 -2.5(3) . . . . ?
C2 Fe1 P1 C8 -95.1(3) . . . . ?
S1 Fe1 P1 C8 166.7(2) . . . . ?
S3 Fe1 P1 C8 95.1(3) . . . . ?
Fe2 Fe1 P1 C8 114.4(2) . . . . ?
C3 Fe2 P2 C12 20.6(3) . . . . ?
C4 Fe2 P2 C12 115.9(3) . . . . ?
S3 Fe2 P2 C12 -74.5(2) . . . . ?
S1 Fe2 P2 C12 -145.3(3) . . . . ?
Fe1 Fe2 P2 C12 -126.5(2) . . . . ?
C3 Fe2 P2 C10 141.9(3) . . . . ?
C4 Fe2 P2 C10 -122.8(3) . . . . ?
S3 Fe2 P2 C10 46.7(3) . . . . ?
S1 Fe2 P2 C10 -24.0(4) . . . . ?
Fe1 Fe2 P2 C10 -5.2(3) . . . . ?
C3 Fe2 P2 C11 -97.7(3) . . . . ?
C4 Fe2 P2 C11 -2.5(3) . . . . ?
S3 Fe2 P2 C11 167.1(2) . . . . ?
S1 Fe2 P2 C11 96.3(3) . . . . ?
Fe1 Fe2 P2 C11 115.1(2) . . . . ?
C1 Fe1 S1 C5 -131.2(8) . . . . ?
C2 Fe1 S1 C5 44.4(2) . . . . ?
P1 Fe1 S1 C5 138.71(18) . . . . ?
S3 Fe1 S1 C5 -57.15(18) . . . . ?
Fe2 Fe1 S1 C5 -106.33(18) . . . . ?
C1 Fe1 S1 Fe2 -24.9(8) . . . . ?
C2 Fe1 S1 Fe2 150.73(15) . . . . ?
P1 Fe1 S1 Fe2 -114.97(4) . . . . ?
S3 Fe1 S1 Fe2 49.18(4) . . . . ?
C3 Fe2 S1 C5 -36.9(2) . . . . ?
C4 Fe2 S1 C5 -132.4(2) . . . . ?
P2 Fe2 S1 C5 128.9(3) . . . . ?
S3 Fe2 S1 C5 57.89(17) . . . . ?
Fe1 Fe2 S1 C5 107.57(17) . . . . ?
C3 Fe2 S1 Fe1 -144.46(15) . . . . ?
C4 Fe2 S1 Fe1 119.99(13) . . . . ?
P2 Fe2 S1 Fe1 21.4(2) . . . . ?
S3 Fe2 S1 Fe1 -49.68(4) . . . . ?
C3 Fe2 S3 C6 38.9(2) . . . . ?
C4 Fe2 S3 C6 -140.9(8) . . . . ?
P2 Fe2 S3 C6 133.20(18) . . . . ?
S1 Fe2 S3 C6 -59.89(18) . . . . ?
Fe1 Fe2 S3 C6 -109.18(18) . . . . ?
C3 Fe2 S3 Fe1 148.06(15) . . . . ?
C4 Fe2 S3 Fe1 -31.7(8) . . . . ?
P2 Fe2 S3 Fe1 -117.62(4) . . . . ?
S1 Fe2 S3 Fe1 49.29(4) . . . . ?
C1 Fe1 S3 C6 -136.3(2) . . . . ?
C2 Fe1 S3 C6 -43.7(2) . . . . ?
P1 Fe1 S3 C6 126.0(2) . . . . ?
S1 Fe1 S3 C6 54.07(19) . . . . ?
Fe2 Fe1 S3 C6 103.59(19) . . . . ?
C1 Fe1 S3 Fe2 120.10(15) . . . . ?
C2 Fe1 S3 Fe2 -147.25(15) . . . . ?
P1 Fe1 S3 Fe2 22.36(18) . . . . ?
S1 Fe1 S3 Fe2 -49.53(4) . . . . ?
C2 Fe1 C1 O1 -20(15) . . . . ?
P1 Fe1 C1 O1 -115(15) . . . . ?
S1 Fe1 C1 O1 155(14) . . . . ?
S3 Fe1 C1 O1 82(15) . . . . ?
Fe2 Fe1 C1 O1 133(15) . . . . ?
C1 Fe1 C2 O2 -56(8) . . . . ?
P1 Fe1 C2 O2 36(8) . . . . ?
S1 Fe1 C2 O2 125(8) . . . . ?
S3 Fe1 C2 O2 -147(8) . . . . ?
Fe2 Fe1 C2 O2 166(8) . . . . ?
C4 Fe2 C3 O3 133(7) . . . . ?
P2 Fe2 C3 O3 -136(7) . . . . ?
S3 Fe2 C3 O3 -47(7) . . . . ?
S1 Fe2 C3 O3 41(7) . . . . ?
Fe1 Fe2 C3 O3 -6(7) . . . . ?
C3 Fe2 C4 O4 -47(64) . . . . ?
P2 Fe2 C4 O4 -141(64) . . . . ?
S3 Fe2 C4 O4 133(63) . . . . ?
S1 Fe2 C4 O4 52(64) . . . . ?
Fe1 Fe2 C4 O4 104(64) . . . . ?
C6 S2 C5 S1 58.6(3) . . . . ?
Fe1 S1 C5 S2 7.5(4) . . . . ?
Fe2 S1 C5 S2 -68.7(3) . . . . ?
C5 S2 C6 S3 -62.6(4) . . . . ?
Fe2 S3 C6 S2 75.7(3) . . . . ?
Fe1 S3 C6 S2 0.0(4) . . . . ?
O6 S4 C13 F2 -177.5(6) . . . . ?
O5 S4 C13 F2 -58.1(7) . . . . ?
O7 S4 C13 F2 63.9(7) . . . . ?
O6 S4 C13 F1 60.1(6) . . . . ?
O5 S4 C13 F1 179.5(5) . . . . ?
O7 S4 C13 F1 -58.5(6) . . . . ?
O6 S4 C13 F3 -57.4(5) . . . . ?
O5 S4 C13 F3 62.1(5) . . . . ?
O7 S4 C13 F3 -175.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.85
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.092
